(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

C26H17ClN8O — CID 41102174

IUPAC(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
SMILESCc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2
InChIInChI=1S/C26H17ClN8O/c1-15-20-21(17-4-3-9-29-13-17)22-24-31-23(16-7-10-28-11-8-16)33-34(24)14-30-25(22)36-26(20)35(32-15)19-6-2-5-18(27)12-19/h2-14,21H,1H3/t21-/m0/s1
InChIKeyBGHSMIVPGKBHHO-NRFANRHFSA-N
MW492.93 g/mol
LogP5.01
Rot. Bonds3

About (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

(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 (PubChem CID 41102174) has the molecular formula C26H17ClN8O and a molecular weight of 492.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41102174
Molecular FormulaC26H17ClN8O
Molecular Weight492.93 g/mol
Exact Mass492.12
IUPAC Name(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
SMILESCc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2
InChIInChI=1S/C26H17ClN8O/c1-15-20-21(17-4-3-9-29-13-17)22-24-31-23(16-7-10-28-11-8-16)33-34(24)14-30-25(22)36-26(20)35(32-15)19-6-2-5-18(27)12-19/h2-14,21H,1H3/t21-/m0/s1
InChIKeyBGHSMIVPGKBHHO-NRFANRHFSA-N
XLogP5.01
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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)-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
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)-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)-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
(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
9-pyridin-3-yl-13-pyridin-4-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 4898573
(16R)-16-(3,4-dimethoxyphenyl)-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 40969113
(16R)-12-(3-chlorophenyl)-16-(4-methoxyphenyl)-4,14-dimethyl-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 41074821
12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-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 4871049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2.
What is the InChIKey of (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?
The InChIKey is BGHSMIVPGKBHHO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H17ClN8O/c1-15-20-21(17-4-3-9-29-13-17)22-24-31-23(16-7-10-28-11-8-16)33-34(24)14-30-25(22)36-26(20)35(32-15)19-6-2-5-18(27)12-19/h2-14,21H,1H3/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.93 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41102174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).