benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid

C31H22Cl2N4O2 — CID 67541685

IUPACbenzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1nc(-c2ccncc2)c2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C31H22Cl2N4O2/c32-26-11-10-21(16-27(26)33)24-17-25-28(20-12-14-34-15-13-20)35-30(36-29(25)23-9-5-4-8-22(23)24)37(31(38)39)18-19-6-2-1-3-7-19/h1-16,24H,17-18H2,(H,38,39)/t24-/m0/s1
InChIKeyICLFSRCCOKXXHP-DEOSSOPVSA-N
MW553.45 g/mol
LogP7.89
Rot. Bonds5

About benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid

benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid (PubChem CID 67541685) has the molecular formula C31H22Cl2N4O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid
PubChem CID67541685
Molecular FormulaC31H22Cl2N4O2
Molecular Weight553.45 g/mol
Exact Mass552.11
IUPAC Namebenzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1nc(-c2ccncc2)c2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C31H22Cl2N4O2/c32-26-11-10-21(16-27(26)33)24-17-25-28(20-12-14-34-15-13-20)35-30(36-29(25)23-9-5-4-8-22(23)24)37(31(38)39)18-19-6-2-1-3-7-19/h1-16,24H,17-18H2,(H,38,39)/t24-/m0/s1
InChIKeyICLFSRCCOKXXHP-DEOSSOPVSA-N
XLogP7.89
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid?
The IUPAC name of benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid (CID 67541685) is benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid is O=C(O)N(Cc1ccccc1)c1nc(-c2ccncc2)c2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid?
The InChIKey is ICLFSRCCOKXXHP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H22Cl2N4O2/c32-26-11-10-21(16-27(26)33)24-17-25-28(20-12-14-34-15-13-20)35-30(36-29(25)23-9-5-4-8-22(23)24)37(31(38)39)18-19-6-2-1-3-7-19/h1-16,24H,17-18H2,(H,38,39)/t24-/m0/s1.
What are the key properties of benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid?
benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid has a molecular weight of 553.45 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 67541685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).