(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

C23H17ClN6O — CID 40941437

IUPAC(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
SMILESCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O/c1-13-18-19(15-8-10-16(24)11-9-15)20-21-26-14(2)28-29(21)12-25-22(20)31-23(18)30(27-13)17-6-4-3-5-7-17/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyRNIXJJIPQFCPIH-IBGZPJMESA-N
MW428.88 g/mol
LogP4.87
Rot. Bonds2

About (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

(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 (PubChem CID 40941437) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40941437
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name(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
SMILESCc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN6O/c1-13-18-19(15-8-10-16(24)11-9-15)20-21-26-14(2)28-29(21)12-25-22(20)31-23(18)30(27-13)17-6-4-3-5-7-17/h3-12,19H,1-2H3/t19-/m0/s1
InChIKeyRNIXJJIPQFCPIH-IBGZPJMESA-N
XLogP4.87
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
(Z)-N-[[(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]methoxy]-1-phenylmethanimine
CID 98185662
(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
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-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
14-methyl-4-[(2-methylphenoxy)methyl]-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 3896869
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is RNIXJJIPQFCPIH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17ClN6O/c1-13-18-19(15-8-10-16(24)11-9-15)20-21-26-14(2)28-29(21)12-25-22(20)31-23(18)30(27-13)17-6-4-3-5-7-17/h3-12,19H,1-2H3/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.88 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40941437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).