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

C27H28ClFN2O5 — CID 66707109

IUPACbutanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1cc(Oc2ccccc2)ccc1CNc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C23H22ClFN2O.C4H6O4/c24-21-9-7-16-10-12-26-13-11-20(16)23(21)27-15-17-6-8-19(14-22(17)25)28-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,14,26-27H,10-13,15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyXNMARWFISDLMOV-UHFFFAOYSA-N
MW514.98 g/mol
LogP5.51
Rot. Bonds8

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

butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707109) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66707109
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Namebutanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1cc(Oc2ccccc2)ccc1CNc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O
InChIInChI=1S/C23H22ClFN2O.C4H6O4/c24-21-9-7-16-10-12-26-13-11-20(16)23(21)27-15-17-6-8-19(14-22(17)25)28-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,14,26-27H,10-13,15H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyXNMARWFISDLMOV-UHFFFAOYSA-N
XLogP5.51
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-N-[[2-fluoro-4-(4-fluorophenoxy)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 142779805
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
7-chloro-N-[(2,3-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375708
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 66706761
butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706532
butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
CID 66707429
butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707108
butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375758
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 66706624

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707109) is butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Fc1cc(Oc2ccccc2)ccc1CNc1c(Cl)ccc2c1CCNCC2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is XNMARWFISDLMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O.C4H6O4/c24-21-9-7-16-10-12-26-13-11-20(16)23(21)27-15-17-6-8-19(14-22(17)25)28-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,14,26-27H,10-13,15H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 514.98 g/mol, XLogP of 5.51, 8 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-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).