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

C25H16ClN7OS — CID 4973786

IUPAC12-(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
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2
InChIInChI=1S/C25H16ClN7OS/c1-14-19-20(15-5-3-9-27-12-15)21-23-29-22(18-8-4-10-35-18)31-32(23)13-28-24(21)34-25(19)33(30-14)17-7-2-6-16(26)11-17/h2-13,20H,1H3
InChIKeySFKABSGMWFMLNS-UHFFFAOYSA-N
MW497.97 g/mol
LogP5.68
Rot. Bonds3

About 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

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 (PubChem CID 4973786) has the molecular formula C25H16ClN7OS and a molecular weight of 497.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID4973786
Molecular FormulaC25H16ClN7OS
Molecular Weight497.97 g/mol
Exact Mass497.08
IUPAC Name12-(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
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2
InChIInChI=1S/C25H16ClN7OS/c1-14-19-20(15-5-3-9-27-12-15)21-23-29-22(18-8-4-10-35-18)31-32(23)13-28-24(21)34-25(19)33(30-14)17-7-2-6-16(26)11-17/h2-13,20H,1H3
InChIKeySFKABSGMWFMLNS-UHFFFAOYSA-N
XLogP5.68
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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
(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
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-[(2,6-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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2cccc(Cl)c2)c2c1C(c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2.
What is the InChIKey of 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?
The InChIKey is SFKABSGMWFMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN7OS/c1-14-19-20(15-5-3-9-27-12-15)21-23-29-22(18-8-4-10-35-18)31-32(23)13-28-24(21)34-25(19)33(30-14)17-7-2-6-16(26)11-17/h2-13,20H,1H3.
What are the key properties of 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?
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 has a molecular weight of 497.97 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4973786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).