(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C22H29N3O2 — CID 72735124

IUPAC(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H29N3O2/c26-20-3-1-2-19-18-7-17(12-25(19)20)11-24(13-18)21(27)23-22-8-14-4-15(9-22)6-16(5-14)10-22/h1-3,14-18H,4-13H2,(H,23,27)/t14?,15?,16?,17-,18-,22?/m0/s1
InChIKeyVHIRRIQLJOLVKY-NSHYTLASSA-N
MW367.49 g/mol
LogP2.95
Rot. Bonds1

About (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 72735124) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID72735124
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H29N3O2/c26-20-3-1-2-19-18-7-17(12-25(19)20)11-24(13-18)21(27)23-22-8-14-4-15(9-22)6-16(5-14)10-22/h1-3,14-18H,4-13H2,(H,23,27)/t14?,15?,16?,17-,18-,22?/m0/s1
InChIKeyVHIRRIQLJOLVKY-NSHYTLASSA-N
XLogP2.95
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 71755225
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839
(1R)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 154809041
2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
CID 907172
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(2S)-2-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]-2-phenylacetic acid
CID 98894268
N-[1-(1-adamantyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3992645
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3226880
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 72735124) is (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is VHIRRIQLJOLVKY-NSHYTLASSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-20-3-1-2-19-18-7-17(12-25(19)20)11-24(13-18)21(27)23-22-8-14-4-15(9-22)6-16(5-14)10-22/h1-3,14-18H,4-13H2,(H,23,27)/t14?,15?,16?,17-,18-,22?/m0/s1.
What are the key properties of (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 72735124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).