11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine

C26H22Cl2N4O — CID 139235601

IUPAC11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1Cl)c1c(nc3c(c1N)CCCC3)O2
InChIInChI=1S/C26H22Cl2N4O/c1-14-20-21(17-11-7-12-18(27)23(17)28)22-24(29)16-10-5-6-13-19(16)30-25(22)33-26(20)32(31-14)15-8-3-2-4-9-15/h2-4,7-9,11-12,21H,5-6,10,13H2,1H3,(H2,29,30)
InChIKeyURKYPSMDIQFKGN-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.63
Rot. Bonds2

About 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine

11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine (PubChem CID 139235601) has the molecular formula C26H22Cl2N4O and a molecular weight of 477.40 g/mol. Its IUPAC name is 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine.

Molecular Properties

Compound Name11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine
PubChem CID139235601
Molecular FormulaC26H22Cl2N4O
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1Cl)c1c(nc3c(c1N)CCCC3)O2
InChIInChI=1S/C26H22Cl2N4O/c1-14-20-21(17-11-7-12-18(27)23(17)28)22-24(29)16-10-5-6-13-19(16)30-25(22)33-26(20)32(31-14)15-8-3-2-4-9-15/h2-4,7-9,11-12,21H,5-6,10,13H2,1H3,(H2,29,30)
InChIKeyURKYPSMDIQFKGN-UHFFFAOYSA-N
XLogP6.63
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine with MolForge

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Related Compounds

(16S)-16-(4-chlorophenyl)-4,14-dimethyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40941437
10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one
CID 71594189
N-[[16-(2-chlorophenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]methoxy]-1-phenylmethanimine
CID 4887092
(16R)-4-(2-chlorophenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40978309
(16S)-14-methyl-4-(2-methylphenyl)-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969379
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
2-[(16S)-16-(4-chlorophenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaen-4-yl]phenol
CID 136823975
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(16S)-12-(3-chlorophenyl)-14-methyl-16-phenyl-4-pyridin-2-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40979867
(16R)-12-(3-chlorophenyl)-14-methyl-16-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40991157
16-(4-chlorophenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4888627

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine?
The IUPAC name of 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine (CID 139235601) is 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine.
What is the SMILES notation for 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine?
The canonical SMILES for 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine is Cc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1Cl)c1c(nc3c(c1N)CCCC3)O2.
What is the InChIKey of 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine?
The InChIKey is URKYPSMDIQFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O/c1-14-20-21(17-11-7-12-18(27)23(17)28)22-24(29)16-10-5-6-13-19(16)30-25(22)33-26(20)32(31-14)15-8-3-2-4-9-15/h2-4,7-9,11-12,21H,5-6,10,13H2,1H3,(H2,29,30).
What are the key properties of 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine?
11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine has a molecular weight of 477.40 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dichlorophenyl)-13-methyl-15-phenyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12(16),13-pentaen-9-amine is sourced from PubChem (CID 139235601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).