butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H30ClFN2O5 — CID 66706484

IUPACbutanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C20H24ClFN2O.C4H6O4/c1-14(12-25-13-15-2-5-17(22)6-3-15)24-20-18-9-11-23-10-8-16(18)4-7-19(20)21;5-3(6)1-2-4(7)8/h2-7,14,23-24H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYIYJKFPYNASDRJ-UHFFFAOYSA-N
MW480.96 g/mol
LogP4.12
Rot. Bonds9

About butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66706484) has the molecular formula C24H30ClFN2O5 and a molecular weight of 480.96 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66706484
Molecular FormulaC24H30ClFN2O5
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC Namebutanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C20H24ClFN2O.C4H6O4/c1-14(12-25-13-15-2-5-17(22)6-3-15)24-20-18-9-11-23-10-8-16(18)4-7-19(20)21;5-3(6)1-2-4(7)8/h2-7,14,23-24H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYIYJKFPYNASDRJ-UHFFFAOYSA-N
XLogP4.12
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66706484) is butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(COCc1ccc(F)cc1)Nc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is YIYJKFPYNASDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O.C4H6O4/c1-14(12-25-13-15-2-5-17(22)6-3-15)24-20-18-9-11-23-10-8-16(18)4-7-19(20)21;5-3(6)1-2-4(7)8/h2-7,14,23-24H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 480.96 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66706484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).