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

C26H31ClN2O5S — CID 66706640

IUPACbutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C22H25ClN2OS.C4H6O4/c23-19-8-6-16-10-12-24-13-11-18(16)22(19)27-15-3-14-25-20-5-2-1-4-17(20)7-9-21(25)26;5-3(6)1-2-4(7)8/h1-2,4-6,8,24H,3,7,9-15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyYWOPKNJTOMROGX-UHFFFAOYSA-N
MW519.06 g/mol
LogP4.43
Rot. Bonds8

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

butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one (PubChem CID 66706640) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Namebutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one
PubChem CID66706640
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Namebutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one
SMILESO=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C22H25ClN2OS.C4H6O4/c23-19-8-6-16-10-12-24-13-11-18(16)22(19)27-15-3-14-25-20-5-2-1-4-17(20)7-9-21(25)26;5-3(6)1-2-4(7)8/h1-2,4-6,8,24H,3,7,9-15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyYWOPKNJTOMROGX-UHFFFAOYSA-N
XLogP4.43
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 54.43
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-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one (CID 66706640) is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one is O=C(O)CCC(=O)O.O=C1CCc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one?
The InChIKey is YWOPKNJTOMROGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS.C4H6O4/c23-19-8-6-16-10-12-24-13-11-18(16)22(19)27-15-3-14-25-20-5-2-1-4-17(20)7-9-21(25)26;5-3(6)1-2-4(7)8/h1-2,4-6,8,24H,3,7,9-15H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one?
butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one has a molecular weight of 519.06 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 66706640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).