(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

C27H18ClN7O — CID 40978309

IUPAC(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
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2
InChIInChI=1S/C27H18ClN7O/c1-16-21-22(17-8-7-13-29-14-17)23-25-31-24(19-11-5-6-12-20(19)28)33-34(25)15-30-26(23)36-27(21)35(32-16)18-9-3-2-4-10-18/h2-15,22H,1H3/t22-/m1/s1
InChIKeyQHIGDZDBJUSDNB-JOCHJYFZSA-N
MW491.94 g/mol
LogP5.62
Rot. Bonds3

About (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

(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 (PubChem CID 40978309) has the molecular formula C27H18ClN7O and a molecular weight of 491.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40978309
Molecular FormulaC27H18ClN7O
Molecular Weight491.94 g/mol
Exact Mass491.13
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2
InChIInChI=1S/C27H18ClN7O/c1-16-21-22(17-8-7-13-29-14-17)23-25-31-24(19-11-5-6-12-20(19)28)33-34(25)15-30-26(23)36-27(21)35(32-16)18-9-3-2-4-10-18/h2-15,22H,1H3/t22-/m1/s1
InChIKeyQHIGDZDBJUSDNB-JOCHJYFZSA-N
XLogP5.62
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(16S)-4-(3,4-dimethoxyphenyl)-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 41075735
(16R)-4-(3,4-dimethoxyphenyl)-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 41075733
(16S)-12-(3-chlorophenyl)-14-methyl-16-pyridin-3-yl-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 41102174
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
12-(3-chlorophenyl)-4-(4-methoxyphenyl)-14-methyl-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 4901033
(16R)-4-[(2,6-dimethylphenoxy)methyl]-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 41073693
12-(3-chlorophenyl)-14-methyl-16-pyridin-3-yl-4-thiophen-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 4973786
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
(16R)-12-(4-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 41074971
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-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-hexaene
CID 4545670
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2.
What is the InChIKey of (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?
The InChIKey is QHIGDZDBJUSDNB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H18ClN7O/c1-16-21-22(17-8-7-13-29-14-17)23-25-31-24(19-11-5-6-12-20(19)28)33-34(25)15-30-26(23)36-27(21)35(32-16)18-9-3-2-4-10-18/h2-15,22H,1H3/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.94 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40978309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).