(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

C24H19ClN6O2 — CID 41074821

IUPAC(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
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3Oc3ncn4nc(C)nc4c32)cc1
InChIInChI=1S/C24H19ClN6O2/c1-13-19-20(15-7-9-18(32-3)10-8-15)21-22-27-14(2)29-30(22)12-26-23(21)33-24(19)31(28-13)17-6-4-5-16(25)11-17/h4-12,20H,1-3H3/t20-/m1/s1
InChIKeyVEIWHMCBFNCRDT-HXUWFJFHSA-N
MW458.91 g/mol
LogP4.87
Rot. Bonds3

About (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

(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 (PubChem CID 41074821) has the molecular formula C24H19ClN6O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41074821
Molecular FormulaC24H19ClN6O2
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC Name(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
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3Oc3ncn4nc(C)nc4c32)cc1
InChIInChI=1S/C24H19ClN6O2/c1-13-19-20(15-7-9-18(32-3)10-8-15)21-22-27-14(2)29-30(22)12-26-23(21)33-24(19)31(28-13)17-6-4-5-16(25)11-17/h4-12,20H,1-3H3/t20-/m1/s1
InChIKeyVEIWHMCBFNCRDT-HXUWFJFHSA-N
XLogP4.87
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(16S)-4-(4-chlorophenyl)-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 40969351
(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
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
(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
4-[(2,6-dimethylphenoxy)methyl]-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 3605636
4-[(16R)-4-[(4-methoxyphenoxy)methyl]-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-16-yl]-N,N-dimethylaniline
CID 98230676
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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3Oc3ncn4nc(C)nc4c32)cc1.
What is the InChIKey of (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?
The InChIKey is VEIWHMCBFNCRDT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19ClN6O2/c1-13-19-20(15-7-9-18(32-3)10-8-15)21-22-27-14(2)29-30(22)12-26-23(21)33-24(19)31(28-13)17-6-4-5-16(25)11-17/h4-12,20H,1-3H3/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.91 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41074821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).