(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

C19H17ClFNO — CID 147151471

IUPAC(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)[C@@H]1N=C(c2ccccc2F)c2ccc(Cl)cc2CC1=O
InChIInChI=1S/C19H17ClFNO/c1-11(2)18-17(23)10-12-9-13(20)7-8-14(12)19(22-18)15-5-3-4-6-16(15)21/h3-9,11,18H,10H2,1-2H3/t18-/m0/s1
InChIKeyBUBNGYWZCSKRCG-SFHVURJKSA-N
MW329.80 g/mol
LogP4.47
Rot. Bonds2

About (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147151471) has the molecular formula C19H17ClFNO and a molecular weight of 329.80 g/mol. Its IUPAC name is (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
PubChem CID147151471
Molecular FormulaC19H17ClFNO
Molecular Weight329.80 g/mol
Exact Mass329.10
IUPAC Name(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)[C@@H]1N=C(c2ccccc2F)c2ccc(Cl)cc2CC1=O
InChIInChI=1S/C19H17ClFNO/c1-11(2)18-17(23)10-12-9-13(20)7-8-14(12)19(22-18)15-5-3-4-6-16(15)21/h3-9,11,18H,10H2,1-2H3/t18-/m0/s1
InChIKeyBUBNGYWZCSKRCG-SFHVURJKSA-N
XLogP4.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (CID 147151471) is (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is CC(C)[C@@H]1N=C(c2ccccc2F)c2ccc(Cl)cc2CC1=O.
What is the InChIKey of (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is BUBNGYWZCSKRCG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClFNO/c1-11(2)18-17(23)10-12-9-13(20)7-8-14(12)19(22-18)15-5-3-4-6-16(15)21/h3-9,11,18H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
(3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 329.80 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-1-(2-fluorophenyl)-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147151471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).