[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone

C23H21ClN2OS — CID 11190025

IUPAC[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone
SMILESO=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1
InChIInChI=1S/C23H21ClN2OS/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19/h1-8,11,14,25H,9-10,12-13,15H2
InChIKeyZEPSYCIVHRCVIJ-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.95
Rot. Bonds5

About [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone

[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone (PubChem CID 11190025) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone
PubChem CID11190025
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone
SMILESO=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1
InChIInChI=1S/C23H21ClN2OS/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19/h1-8,11,14,25H,9-10,12-13,15H2
InChIKeyZEPSYCIVHRCVIJ-UHFFFAOYSA-N
XLogP4.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone (CID 11190025) is [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone is O=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1.
What is the InChIKey of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone?
The InChIKey is ZEPSYCIVHRCVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19/h1-8,11,14,25H,9-10,12-13,15H2.
What are the key properties of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone?
[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone has a molecular weight of 408.95 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 11190025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).