10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one

C21H16ClN5O2 — CID 71594189

IUPAC10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)c1c(nc(=O)[nH]c1N)O2
InChIInChI=1S/C21H16ClN5O2/c1-11-15-16(12-7-9-13(22)10-8-12)17-18(23)24-21(28)25-19(17)29-20(15)27(26-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H3,23,24,25,28)
InChIKeyKMTIATHXBWFJAL-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.79
Rot. Bonds2

About 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one

10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one (PubChem CID 71594189) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one.

Molecular Properties

Compound Name10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one
PubChem CID71594189
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)c1c(nc(=O)[nH]c1N)O2
InChIInChI=1S/C21H16ClN5O2/c1-11-15-16(12-7-9-13(22)10-8-12)17-18(23)24-21(28)25-19(17)29-20(15)27(26-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H3,23,24,25,28)
InChIKeyKMTIATHXBWFJAL-UHFFFAOYSA-N
XLogP3.79
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one 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
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
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
(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
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
6-amino-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxamide
CID 4975439
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(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
ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
CID 5129065
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017

Frequently Asked Questions

What is the IUPAC name of 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one?
The IUPAC name of 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one (CID 71594189) is 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one.
What is the SMILES notation for 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one?
The canonical SMILES for 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one is Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)c1c(nc(=O)[nH]c1N)O2.
What is the InChIKey of 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one?
The InChIKey is KMTIATHXBWFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-11-15-16(12-7-9-13(22)10-8-12)17-18(23)24-21(28)25-19(17)29-20(15)27(26-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H3,23,24,25,28).
What are the key properties of 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one?
10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one has a molecular weight of 405.85 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-8-(4-chlorophenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),3(7),5,9-tetraen-12-one is sourced from PubChem (CID 71594189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).