2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

C77H70Cl2F2N10O8S2 — CID 158504826

IUPAC2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCN(C)CCOC(=O)Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/2C27H24FN3O3S.C23H22Cl2N4O2/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27;1-35(32,33)34-15-14-18-6-12-22(13-7-18)30-27-29-17-20-16-25(19-8-10-21(28)11-9-19)23-4-2-3-5-24(23)26(20)31-27;1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h2-13,17,24H,14-16H2,1H3,(H,29,30,31);2-13,17,25H,14-16H2,1H3,(H,29,30,31);3-8,12-13,18H,9-11H2,1-2H3,(H,26,27,28,30)/t;;18-/m..0/s1
InChIKeyHKIMLUUONGBKPC-BVWZTCPQSA-N
MW1436.50 g/mol
LogP15.71
Rot. Bonds19

About 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate

2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (PubChem CID 158504826) has the molecular formula C77H70Cl2F2N10O8S2 and a molecular weight of 1436.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
PubChem CID158504826
Molecular FormulaC77H70Cl2F2N10O8S2
Molecular Weight1436.50 g/mol
Exact Mass1434.42
IUPAC Name2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
SMILESCN(C)CCOC(=O)Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1
InChIInChI=1S/2C27H24FN3O3S.C23H22Cl2N4O2/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27;1-35(32,33)34-15-14-18-6-12-22(13-7-18)30-27-29-17-20-16-25(19-8-10-21(28)11-9-19)23-4-2-3-5-24(23)26(20)31-27;1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h2-13,17,24H,14-16H2,1H3,(H,29,30,31);2-13,17,25H,14-16H2,1H3,(H,29,30,31);3-8,12-13,18H,9-11H2,1-2H3,(H,26,27,28,30)/t;;18-/m..0/s1
InChIKeyHKIMLUUONGBKPC-BVWZTCPQSA-N
XLogP15.71
TPSA229.71 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.50
LogP ≤ 515.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate with MolForge

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Related Compounds

2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 59489613
N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67427727
6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91068860
N-[4-[2-(cyclohexylamino)ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 118350173
[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]methyl methanesulfonate
CID 87395572
6-(3,4-difluorophenyl)-N-[4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91478049
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
6-(4-fluorophenyl)-N-[4-(2-piperidin-1-ylethyl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490136
(6S)-N-[4-[2-[butyl(methyl)amino]ethyl]phenyl]-6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67427968
(6R)-6-(2-fluorophenyl)-N-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67541480
(6R)-6-(2-fluorophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 67541594
2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
CID 59490179

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate (CID 158504826) is 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is CN(C)CCOC(=O)Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(F)cc2)C3)cc1.CS(=O)(=O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
The InChIKey is HKIMLUUONGBKPC-BVWZTCPQSA-N. The full InChI is InChI=1S/2C27H24FN3O3S.C23H22Cl2N4O2/c1-35(32,33)34-15-14-18-10-12-20(13-11-18)30-27-29-17-19-16-24(22-7-4-5-9-25(22)28)21-6-2-3-8-23(21)26(19)31-27;1-35(32,33)34-15-14-18-6-12-22(13-7-18)30-27-29-17-20-16-25(19-8-10-21(28)11-9-19)23-4-2-3-5-24(23)26(20)31-27;1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h2-13,17,24H,14-16H2,1H3,(H,29,30,31);2-13,17,25H,14-16H2,1H3,(H,29,30,31);3-8,12-13,18H,9-11H2,1-2H3,(H,26,27,28,30)/t;;18-/m..0/s1.
What are the key properties of 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate?
2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate has a molecular weight of 1436.50 g/mol, XLogP of 15.71, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 158504826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).