1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

C24H16F3N5O2 — CID 130340588

IUPAC1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC#C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C24H16F3N5O2/c1-2-15-7-16-8-17(25)9-18(26)20(16)29-23(33)21(15)30-24(34)22-19(27)12-32(31-22)11-14-5-3-4-13(6-14)10-28/h1,3-6,8-9,12,15,21H,7,11H2,(H,29,33)(H,30,34)/t15-,21-/m1/s1
InChIKeyHDTDWTABAMWMTN-QVKFZJNVSA-N
MW463.42 g/mol
LogP2.76
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (PubChem CID 130340588) has the molecular formula C24H16F3N5O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
PubChem CID130340588
Molecular FormulaC24H16F3N5O2
Molecular Weight463.42 g/mol
Exact Mass463.13
IUPAC Name1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC#C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C24H16F3N5O2/c1-2-15-7-16-8-17(25)9-18(26)20(16)29-23(33)21(15)30-24(34)22-19(27)12-32(31-22)11-14-5-3-4-13(6-14)10-28/h1,3-6,8-9,12,15,21H,7,11H2,(H,29,33)(H,30,34)/t15-,21-/m1/s1
InChIKeyHDTDWTABAMWMTN-QVKFZJNVSA-N
XLogP2.76
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (CID 130340588) is 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is C#C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is HDTDWTABAMWMTN-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H16F3N5O2/c1-2-15-7-16-8-17(25)9-18(26)20(16)29-23(33)21(15)30-24(34)22-19(27)12-32(31-22)11-14-5-3-4-13(6-14)10-28/h1,3-6,8-9,12,15,21H,7,11H2,(H,29,33)(H,30,34)/t15-,21-/m1/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 130340588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).