1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one

C25H24ClFN2OS — CID 58074000

IUPAC1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C25H24ClFN2OS/c26-23-9-5-18-11-13-28-14-12-22(18)25(23)31-16-21-8-4-19(15-29-21)24(30)10-3-17-1-6-20(27)7-2-17/h1-2,4-9,15,28H,3,10-14,16H2
InChIKeyQLDROKUUIJVUCI-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.67
Rot. Bonds7

About 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one

1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 58074000) has the molecular formula C25H24ClFN2OS and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one
PubChem CID58074000
Molecular FormulaC25H24ClFN2OS
Molecular Weight455.00 g/mol
Exact Mass454.13
IUPAC Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)cc1)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C25H24ClFN2OS/c26-23-9-5-18-11-13-28-14-12-22(18)25(23)31-16-21-8-4-19(15-29-21)24(30)10-3-17-1-6-20(27)7-2-17/h1-2,4-9,15,28H,3,10-14,16H2
InChIKeyQLDROKUUIJVUCI-UHFFFAOYSA-N
XLogP5.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one (CID 58074000) is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)cc1)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.
What is the InChIKey of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is QLDROKUUIJVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2OS/c26-23-9-5-18-11-13-28-14-12-22(18)25(23)31-16-21-8-4-19(15-29-21)24(30)10-3-17-1-6-20(27)7-2-17/h1-2,4-9,15,28H,3,10-14,16H2.
What are the key properties of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one?
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 455.00 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 58074000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).