butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C28H29ClF2N2O4 — CID 158189006

IUPACbutanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H23ClF2N2.C4H6O4/c25-22-11-8-18-12-14-28-15-13-21(18)23(22)29-16-17-6-9-20(10-7-17)24(26,27)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-11,28-29H,12-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyFZMWGDISNIHWJI-UHFFFAOYSA-N
MW531.00 g/mol
LogP5.72
Rot. Bonds8

About butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 158189006) has the molecular formula C28H29ClF2N2O4 and a molecular weight of 531.00 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID158189006
Molecular FormulaC28H29ClF2N2O4
Molecular Weight531.00 g/mol
Exact Mass530.18
IUPAC Namebutanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H23ClF2N2.C4H6O4/c25-22-11-8-18-12-14-28-15-13-21(18)23(22)29-16-17-6-9-20(10-7-17)24(26,27)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-11,28-29H,12-16H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyFZMWGDISNIHWJI-UHFFFAOYSA-N
XLogP5.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 158189006) is butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is FZMWGDISNIHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2.C4H6O4/c25-22-11-8-18-12-14-28-15-13-21(18)23(22)29-16-17-6-9-20(10-7-17)24(26,27)19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-11,28-29H,12-16H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 531.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 158189006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).