butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one

C27H33ClN2O5S — CID 66707450

IUPACbutanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C23H27ClN2OS.C4H6O4/c24-20-9-7-17-11-13-25-14-12-19(17)23(20)28-16-4-3-15-26-21-6-2-1-5-18(21)8-10-22(26)27;5-3(6)1-2-4(7)8/h1-2,5-7,9,25H,3-4,8,10-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyXAXWUFDHTDYGFY-UHFFFAOYSA-N
MW533.09 g/mol
LogP4.82
Rot. Bonds9

About butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one

butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one (PubChem CID 66707450) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Namebutanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one
PubChem CID66707450
Molecular FormulaC27H33ClN2O5S
Molecular Weight533.09 g/mol
Exact Mass532.18
IUPAC Namebutanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C23H27ClN2OS.C4H6O4/c24-20-9-7-17-11-13-25-14-12-19(17)23(20)28-16-4-3-15-26-21-6-2-1-5-18(21)8-10-22(26)27;5-3(6)1-2-4(7)8/h1-2,5-7,9,25H,3-4,8,10-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyXAXWUFDHTDYGFY-UHFFFAOYSA-N
XLogP4.82
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one (CID 66707450) is butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one is O=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCCSc1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one?
The InChIKey is XAXWUFDHTDYGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2OS.C4H6O4/c24-20-9-7-17-11-13-25-14-12-19(17)23(20)28-16-4-3-15-26-21-6-2-1-5-18(21)8-10-22(26)27;5-3(6)1-2-4(7)8/h1-2,5-7,9,25H,3-4,8,10-16H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one?
butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one has a molecular weight of 533.09 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).