2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide

C26H25ClFN3O2 — CID 19608246

IUPAC2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2F)c2ccccc21
InChIInChI=1S/C26H25ClFN3O2/c1-30(2)23-12-7-15-31(24-11-6-4-9-20(23)24)26(33)19-14-13-17(16-22(19)28)29-25(32)18-8-3-5-10-21(18)27/h3-6,8-11,13-14,16,23H,7,12,15H2,1-2H3,(H,29,32)
InChIKeyGKHRUGJLNQSENM-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.77
Rot. Bonds4

About 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide (PubChem CID 19608246) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide
PubChem CID19608246
Molecular FormulaC26H25ClFN3O2
Molecular Weight465.96 g/mol
Exact Mass465.16
IUPAC Name2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2F)c2ccccc21
InChIInChI=1S/C26H25ClFN3O2/c1-30(2)23-12-7-15-31(24-11-6-4-9-20(23)24)26(33)19-14-13-17(16-22(19)28)29-25(32)18-8-3-5-10-21(18)27/h3-6,8-11,13-14,16,23H,7,12,15H2,1-2H3,(H,29,32)
InChIKeyGKHRUGJLNQSENM-UHFFFAOYSA-N
XLogP5.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide (CID 19608246) is 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide is CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2F)c2ccccc21.
What is the InChIKey of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide?
The InChIKey is GKHRUGJLNQSENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c1-30(2)23-12-7-15-31(24-11-6-4-9-20(23)24)26(33)19-14-13-17(16-22(19)28)29-25(32)18-8-3-5-10-21(18)27/h3-6,8-11,13-14,16,23H,7,12,15H2,1-2H3,(H,29,32).
What are the key properties of 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide?
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide has a molecular weight of 465.96 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide is sourced from PubChem (CID 19608246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).