2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide

C19H17FN6O2 — CID 118557397

IUPAC2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1nnn(Cc2ccccc2)n1
InChIInChI=1S/C19H17FN6O2/c20-14-8-6-13-7-9-15(18(27)22-16(13)10-14)21-19(28)17-23-25-26(24-17)11-12-4-2-1-3-5-12/h1-6,8,10,15H,7,9,11H2,(H,21,28)(H,22,27)/t15-/m0/s1
InChIKeyOYTBQENTPUFDRI-HNNXBMFYSA-N
MW380.38 g/mol
LogP1.54
Rot. Bonds4

About 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide

2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide (PubChem CID 118557397) has the molecular formula C19H17FN6O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide
PubChem CID118557397
Molecular FormulaC19H17FN6O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1nnn(Cc2ccccc2)n1
InChIInChI=1S/C19H17FN6O2/c20-14-8-6-13-7-9-15(18(27)22-16(13)10-14)21-19(28)17-23-25-26(24-17)11-12-4-2-1-3-5-12/h1-6,8,10,15H,7,9,11H2,(H,21,28)(H,22,27)/t15-/m0/s1
InChIKeyOYTBQENTPUFDRI-HNNXBMFYSA-N
XLogP1.54
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide (CID 118557397) is 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide is O=C(N[C@H]1CCc2ccc(F)cc2NC1=O)c1nnn(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide?
The InChIKey is OYTBQENTPUFDRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN6O2/c20-14-8-6-13-7-9-15(18(27)22-16(13)10-14)21-19(28)17-23-25-26(24-17)11-12-4-2-1-3-5-12/h1-6,8,10,15H,7,9,11H2,(H,21,28)(H,22,27)/t15-/m0/s1.
What are the key properties of 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide?
2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3S)-8-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]tetrazole-5-carboxamide is sourced from PubChem (CID 118557397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).