(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C19H25N3O2 — CID 136676372

IUPAC(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1[C@H]2CCCC[C@H]12
InChIInChI=1S/C19H25N3O2/c1-10-20-16-9-12-7-6-11(8-15(16)18(23)21-10)22(12)19(24)17-13-4-2-3-5-14(13)17/h11-14,17H,2-9H2,1H3,(H,20,21,23)/t11-,12-,13-,14-/m0/s1
InChIKeyMONFKTNMKMNYNQ-XUXIUFHCSA-N
MW327.43 g/mol
LogP1.97
Rot. Bonds1

About (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136676372) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136676372
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1[C@H]2CCCC[C@H]12
InChIInChI=1S/C19H25N3O2/c1-10-20-16-9-12-7-6-11(8-15(16)18(23)21-10)22(12)19(24)17-13-4-2-3-5-14(13)17/h11-14,17H,2-9H2,1H3,(H,20,21,23)/t11-,12-,13-,14-/m0/s1
InChIKeyMONFKTNMKMNYNQ-XUXIUFHCSA-N
XLogP1.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680914
5,13-Dimethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136232155
5-[3-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136251686
(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676346
(1R,10R)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676347
(1S,10S)-5-methyl-13-[(2R)-spiro[2.3]hexane-2-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676368
(1R,10R)-5-methyl-13-[(2R)-spiro[2.3]hexane-2-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676369
(1S,10R)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676373
(1R,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676374
(1R,10R)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676375
(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676458
(1R,10R)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676459

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136676372) is (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1[C@H]2CCCC[C@H]12.
What is the InChIKey of (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is MONFKTNMKMNYNQ-XUXIUFHCSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-10-20-16-9-12-7-6-11(8-15(16)18(23)21-10)22(12)19(24)17-13-4-2-3-5-14(13)17/h11-14,17H,2-9H2,1H3,(H,20,21,23)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 327.43 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-13-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136676372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).