(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C25H20N4O3S — CID 122715044

IUPAC(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n12
InChIInChI=1S/C25H20N4O3S/c1-14(30)20-22-17-10-6-7-11-18(17)32-25(20,2)27-24-29(22)23(31)19(33-24)12-16-13-26-28-21(16)15-8-4-3-5-9-15/h3-13,20,22H,1-2H3,(H,26,28)/b19-12-/t20?,22?,25-/m0/s1
InChIKeyLZNSQADIXDQQRT-WFODMLAKSA-N
MW456.53 g/mol
LogP2.67
Rot. Bonds3

About (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 122715044) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID122715044
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n12
InChIInChI=1S/C25H20N4O3S/c1-14(30)20-22-17-10-6-7-11-18(17)32-25(20,2)27-24-29(22)23(31)19(33-24)12-16-13-26-28-21(16)15-8-4-3-5-9-15/h3-13,20,22H,1-2H3,(H,26,28)/b19-12-/t20?,22?,25-/m0/s1
InChIKeyLZNSQADIXDQQRT-WFODMLAKSA-N
XLogP2.67
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one with MolForge

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Related Compounds

(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98149127
(1R,9S,13E,16R)-16-acetyl-13-[(2-chlorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98474494
(1R,9R,13Z,16R)-16-acetyl-13-[(2-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277987
(1R,9R,13Z,16S)-16-acetyl-13-[(2-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 25277994
(1R,9S,13Z,16R)-16-acetyl-9-methyl-13-(1H-pyrrol-2-ylmethylidene)-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98206717
(1S,9R,13Z,16R)-16-acetyl-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98399328
9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 171131444
(1S,9R,13E,16S)-16-acetyl-9-methyl-13-[(1-methylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98648130
(1S,9S,13E,16R)-16-acetyl-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 28695357
(1S,9S,13Z,16R)-16-acetyl-13-[(2-hydroxy-3-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 41300843
(1S,9R,13Z,16R)-16-acetyl-13-[(3-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 99853913
(1R,9R,13Z,16S)-16-acetyl-13-[(2-ethylpyrazol-3-yl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 51423405

Frequently Asked Questions

What is the IUPAC name of (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 122715044) is (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is CC(=O)C1C2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n12.
What is the InChIKey of (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is LZNSQADIXDQQRT-WFODMLAKSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-14(30)20-22-17-10-6-7-11-18(17)32-25(20,2)27-24-29(22)23(31)19(33-24)12-16-13-26-28-21(16)15-8-4-3-5-9-15/h3-13,20,22H,1-2H3,(H,26,28)/b19-12-/t20?,22?,25-/m0/s1.
What are the key properties of (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 456.53 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13Z)-16-acetyl-9-methyl-13-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 122715044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).