N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide

C19H21ClFN3O — CID 66706761

IUPACN-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
SMILESO=C(NCCNc1c(Cl)ccc2c1CCNCC2)c1ccccc1F
InChIInChI=1S/C19H21ClFN3O/c20-16-6-5-13-7-9-22-10-8-14(13)18(16)23-11-12-24-19(25)15-3-1-2-4-17(15)21/h1-6,22-23H,7-12H2,(H,24,25)
InChIKeyYZWCIQDVYONNIP-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.01
Rot. Bonds5

About N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide

N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide (PubChem CID 66706761) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
PubChem CID66706761
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC NameN-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
SMILESO=C(NCCNc1c(Cl)ccc2c1CCNCC2)c1ccccc1F
InChIInChI=1S/C19H21ClFN3O/c20-16-6-5-13-7-9-22-10-8-14(13)18(16)23-11-12-24-19(25)15-3-1-2-4-17(15)21/h1-6,22-23H,7-12H2,(H,24,25)
InChIKeyYZWCIQDVYONNIP-UHFFFAOYSA-N
XLogP3.01
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66707066
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67382258
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
2-fluoro-N-(2-piperidin-4-ylethyl)benzamide
CID 54943614
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 66706624
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 70375900
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 48692333
N-[2-(2-chloro-6-cyanoanilino)ethyl]-2,6-difluorobenzamide
CID 133352839
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide (CID 66706761) is N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide is O=C(NCCNc1c(Cl)ccc2c1CCNCC2)c1ccccc1F.
What is the InChIKey of N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide?
The InChIKey is YZWCIQDVYONNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c20-16-6-5-13-7-9-22-10-8-14(13)18(16)23-11-12-24-19(25)15-3-1-2-4-17(15)21/h1-6,22-23H,7-12H2,(H,24,25).
What are the key properties of N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide?
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide has a molecular weight of 361.85 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 66706761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).