(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

C18H23N3O2 — CID 136676369

IUPAC(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
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@H](C2)N1C(=O)[C@@H]1CC12CCC2
InChIInChI=1S/C18H23N3O2/c1-10-19-15-8-12-4-3-11(7-13(15)16(22)20-10)21(12)17(23)14-9-18(14)5-2-6-18/h11-12,14H,2-9H2,1H3,(H,19,20,22)/t11-,12-,14+/m1/s1
InChIKeyMEYJDUPBPXBMBS-BZPMIXESSA-N
MW313.40 g/mol
LogP1.73
Rot. Bonds1

About (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

(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 (PubChem CID 136676369) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136676369
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(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
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@H](C2)N1C(=O)[C@@H]1CC12CCC2
InChIInChI=1S/C18H23N3O2/c1-10-19-15-8-12-4-3-11(7-13(15)16(22)20-10)21(12)17(23)14-9-18(14)5-2-6-18/h11-12,14H,2-9H2,1H3,(H,19,20,22)/t11-,12-,14+/m1/s1
InChIKeyMEYJDUPBPXBMBS-BZPMIXESSA-N
XLogP1.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

4-propan-2-yl-2-[(2S)-1-[(2R)-spiro[2.3]hexane-2-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963337
4-propan-2-yl-2-[(2R)-1-[(2R)-spiro[2.3]hexane-2-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963338
4-propan-2-yl-2-[(2S)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963339
4-propan-2-yl-2-[(2R)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963340
5,13-Dimethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136232155
4-propan-2-yl-2-[1-(spiro[2.3]hexane-2-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 136253826
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@H](C2)N1C(=O)[C@@H]1CC12CCC2.
What is the InChIKey of (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?
The InChIKey is MEYJDUPBPXBMBS-BZPMIXESSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-10-19-15-8-12-4-3-11(7-13(15)16(22)20-10)21(12)17(23)14-9-18(14)5-2-6-18/h11-12,14H,2-9H2,1H3,(H,19,20,22)/t11-,12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.40 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136676369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).