(1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C18H18FN3O2 — CID 136763873

IUPAC(1R,10S)-13-(2-fluorobenzoyl)-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)c1ccccc1F
InChIInChI=1S/C18H18FN3O2/c1-10-20-16-9-12-7-6-11(8-14(16)17(23)21-10)22(12)18(24)13-4-2-3-5-15(13)19/h2-5,11-12H,6-9H2,1H3,(H,20,21,23)/t11-,12+/m0/s1
InChIKeyKPUUHMAJNFXTNN-NWDGAFQWSA-N
MW327.36 g/mol
LogP1.99
Rot. Bonds1

About (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136763873) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136763873
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(1R,10S)-13-(2-fluorobenzoyl)-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)c1ccccc1F
InChIInChI=1S/C18H18FN3O2/c1-10-20-16-9-12-7-6-11(8-14(16)17(23)21-10)22(12)18(24)13-4-2-3-5-15(13)19/h2-5,11-12H,6-9H2,1H3,(H,20,21,23)/t11-,12+/m0/s1
InChIKeyKPUUHMAJNFXTNN-NWDGAFQWSA-N
XLogP1.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,10R)-5-methyl-7-oxo-N-[2-(trifluoromethyl)phenyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
CID 137256776
(1R,10S)-5-methyl-13-[(3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763372
(1S,10R)-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
CID 137256777
3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 136816239
3-[3-[(1R,10S)-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 136763863
(1S,10R)-13-(2,4-difluorophenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256767
(1S,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 136763852
(1R,10S)-5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816707
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-fluorophenyl)methanone
CID 63764552
13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610470
(1S,10S)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916388
(1S,10S)-5-methyl-13-[(4-propan-2-yloxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136916378

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136763873) is (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1R,10S)-13-(2-fluorobenzoyl)-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)c1ccccc1F.
What is the InChIKey of (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is KPUUHMAJNFXTNN-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-10-20-16-9-12-7-6-11(8-14(16)17(23)21-10)22(12)18(24)13-4-2-3-5-15(13)19/h2-5,11-12H,6-9H2,1H3,(H,20,21,23)/t11-,12+/m0/s1.
What are the key properties of (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 327.36 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).