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

C28H20ClN7O2 — CID 4901033

IUPAC12-(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
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2cccc(Cl)c2)C4c2cccnc2)cc1
InChIInChI=1S/C28H20ClN7O2/c1-16-22-23(18-5-4-12-30-14-18)24-26-32-25(17-8-10-21(37-2)11-9-17)34-35(26)15-31-27(24)38-28(22)36(33-16)20-7-3-6-19(29)13-20/h3-15,23H,1-2H3
InChIKeyADPWWRYOYXRIFE-UHFFFAOYSA-N
MW521.97 g/mol
LogP5.63
Rot. Bonds4

About 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

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 (PubChem CID 4901033) has the molecular formula C28H20ClN7O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID4901033
Molecular FormulaC28H20ClN7O2
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name12-(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
SMILESCOc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2cccc(Cl)c2)C4c2cccnc2)cc1
InChIInChI=1S/C28H20ClN7O2/c1-16-22-23(18-5-4-12-30-14-18)24-26-32-25(17-8-10-21(37-2)11-9-17)34-35(26)15-31-27(24)38-28(22)36(33-16)20-7-3-6-19(29)13-20/h3-15,23H,1-2H3
InChIKeyADPWWRYOYXRIFE-UHFFFAOYSA-N
XLogP5.63
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2cccc(Cl)c2)C4c2cccnc2)cc1.
What is the InChIKey of 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?
The InChIKey is ADPWWRYOYXRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O2/c1-16-22-23(18-5-4-12-30-14-18)24-26-32-25(17-8-10-21(37-2)11-9-17)34-35(26)15-31-27(24)38-28(22)36(33-16)20-7-3-6-19(29)13-20/h3-15,23H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 521.97 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4901033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).