(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

C19H24ClNO — CID 159027118

IUPAC(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2CC1=O
InChIInChI=1S/C19H24ClNO/c1-12(2)18-17(22)10-14-8-9-15(20)11-16(14)19(21-18)13-6-4-3-5-7-13/h8-9,11-13,18H,3-7,10H2,1-2H3/t18-/m0/s1
InChIKeyJUKLVRBARWAXKI-SFHVURJKSA-N
MW317.86 g/mol
LogP4.86
Rot. Bonds2

About (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159027118) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
PubChem CID159027118
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
SMILESCC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2CC1=O
InChIInChI=1S/C19H24ClNO/c1-12(2)18-17(22)10-14-8-9-15(20)11-16(14)19(21-18)13-6-4-3-5-7-13/h8-9,11-13,18H,3-7,10H2,1-2H3/t18-/m0/s1
InChIKeyJUKLVRBARWAXKI-SFHVURJKSA-N
XLogP4.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (CID 159027118) is (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is CC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2CC1=O.
What is the InChIKey of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is JUKLVRBARWAXKI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-12(2)18-17(22)10-14-8-9-15(20)11-16(14)19(21-18)13-6-4-3-5-7-13/h8-9,11-13,18H,3-7,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?
(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 317.86 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159027118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).