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

C18H15ClN4O3 — CID 26414832

IUPAC(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
SMILESCC(=O)n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)c1c(nc(C)[nH]c1=O)O2
InChIInChI=1S/C18H15ClN4O3/c1-8-13-14(11-4-6-12(19)7-5-11)15-16(25)20-9(2)21-17(15)26-18(13)22-23(8)10(3)24/h4-7,14H,1-3H3,(H,20,21,25)/t14-/m0/s1
InChIKeyYMCRHIBFCFVONZ-AWEZNQCLSA-N
MW370.80 g/mol
LogP3.18
Rot. Bonds1

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

(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one (PubChem CID 26414832) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one.

Molecular Properties

Compound Name(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
PubChem CID26414832
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
SMILESCC(=O)n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)c1c(nc(C)[nH]c1=O)O2
InChIInChI=1S/C18H15ClN4O3/c1-8-13-14(11-4-6-12(19)7-5-11)15-16(25)20-9(2)21-17(15)26-18(13)22-23(8)10(3)24/h4-7,14H,1-3H3,(H,20,21,25)/t14-/m0/s1
InChIKeyYMCRHIBFCFVONZ-AWEZNQCLSA-N
XLogP3.18
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one with MolForge

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Related Compounds

5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
CID 16765936
(5S)-6-acetyl-5-(4-chlorophenyl)-2,7-dimethyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
CID 26415365
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
ethyl 5-(4-fluorophenyl)-2,7-dimethyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carboxylate
CID 139217355
(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 742915
16-chloro-2-(4-chlorophenyl)-6-methyl-12-oxa-5,7,8,10,20-pentazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14(19),15,17-octaen-21-one
CID 165111906
15-methyl-11-phenyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
CID 11840825
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
(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one
CID 95861282
methyl (4R)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 930757
7-(4-chlorophenyl)-2-methyl-1H-purin-6-one
CID 137254763
(8S)-8-(4-chlorophenyl)-6-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135898236

Frequently Asked Questions

What is the IUPAC name of (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one?
The IUPAC name of (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one (CID 26414832) is (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one.
What is the SMILES notation for (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one?
The canonical SMILES for (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one is CC(=O)n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)c1c(nc(C)[nH]c1=O)O2.
What is the InChIKey of (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one?
The InChIKey is YMCRHIBFCFVONZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-8-13-14(11-4-6-12(19)7-5-11)15-16(25)20-9(2)21-17(15)26-18(13)22-23(8)10(3)24/h4-7,14H,1-3H3,(H,20,21,25)/t14-/m0/s1.
What are the key properties of (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one?
(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one has a molecular weight of 370.80 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one is sourced from PubChem (CID 26414832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).