(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol

C24H24ClN3O4 — CID 163355852

IUPAC(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol
SMILESCC(C)O.NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C21H16ClN3O3.C3H8O/c22-12-5-7-13(8-6-12)25-20(27)15-16(21(25)28)18(19(23)26)24-10-9-11-3-1-2-4-14(11)17(15)24;1-3(2)4/h1-10,15-18H,(H2,23,26);3-4H,1-2H3/t15-,16+,17+,18-;/m0./s1
InChIKeyJVZJDLLJPADGQN-VWTOLEPZSA-N
MW453.93 g/mol
LogP2.73
Rot. Bonds2

About (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol

(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol (PubChem CID 163355852) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol.

Molecular Properties

Compound Name(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol
PubChem CID163355852
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol
SMILESCC(C)O.NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C21H16ClN3O3.C3H8O/c22-12-5-7-13(8-6-12)25-20(27)15-16(21(25)28)18(19(23)26)24-10-9-11-3-1-2-4-14(11)17(15)24;1-3(2)4/h1-10,15-18H,(H2,23,26);3-4H,1-2H3/t15-,16+,17+,18-;/m0./s1
InChIKeyJVZJDLLJPADGQN-VWTOLEPZSA-N
XLogP2.73
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol with MolForge

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Related Compounds

14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol
CID 44655813
(1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40893045
(1R,11S,12R,16R)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124785258
13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 5177392
(1S,11R,12R,16S)-11-acetyl-14-(4-chlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2030456
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014481
(1R,11S,12R,16R)-14-(4-acetylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98225305
(1R,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98450923
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41033162
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356628
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681
(1R,11S,12R,16R)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124784957

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol?
The IUPAC name of (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol (CID 163355852) is (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol.
What is the SMILES notation for (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol?
The canonical SMILES for (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol is CC(C)O.NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol?
The InChIKey is JVZJDLLJPADGQN-VWTOLEPZSA-N. The full InChI is InChI=1S/C21H16ClN3O3.C3H8O/c22-12-5-7-13(8-6-12)25-20(27)15-16(21(25)28)18(19(23)26)24-10-9-11-3-1-2-4-14(11)17(15)24;1-3(2)4/h1-10,15-18H,(H2,23,26);3-4H,1-2H3/t15-,16+,17+,18-;/m0./s1.
What are the key properties of (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol?
(1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol has a molecular weight of 453.93 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide;propan-2-ol is sourced from PubChem (CID 163355852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).