(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide

C19H21FN4O2 — CID 137256783

IUPAC(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H21FN4O2/c1-11-22-17-9-15-6-5-14(8-16(17)18(25)23-11)24(15)19(26)21-10-12-3-2-4-13(20)7-12/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,21,26)(H,22,23,25)/t14-,15+/m1/s1
InChIKeyJITOGYJNBLEHCC-CABCVRRESA-N
MW356.40 g/mol
LogP2.06
Rot. Bonds2

About (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide

(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide (PubChem CID 137256783) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide.

Molecular Properties

Compound Name(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
PubChem CID137256783
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C19H21FN4O2/c1-11-22-17-9-15-6-5-14(8-16(17)18(25)23-11)24(15)19(26)21-10-12-3-2-4-13(20)7-12/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,21,26)(H,22,23,25)/t14-,15+/m1/s1
InChIKeyJITOGYJNBLEHCC-CABCVRRESA-N
XLogP2.06
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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)-13-(2-fluorobenzoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763873
(1S,10R)-5-methyl-13-[(3-prop-2-ynoxyphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763900
(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
(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
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(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
13-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816221
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
1-(1-acetylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylimidazole-4-carboxamide
CID 53181624

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The IUPAC name of (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide (CID 137256783) is (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide.
What is the SMILES notation for (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The canonical SMILES for (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide is Cc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)NCc1cccc(F)c1.
What is the InChIKey of (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
The InChIKey is JITOGYJNBLEHCC-CABCVRRESA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-11-22-17-9-15-6-5-14(8-16(17)18(25)23-11)24(15)19(26)21-10-12-3-2-4-13(20)7-12/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,21,26)(H,22,23,25)/t14-,15+/m1/s1.
What are the key properties of (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide?
(1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-N-[(3-fluorophenyl)methyl]-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-diene-13-carboxamide is sourced from PubChem (CID 137256783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).