4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C24H29NO3 — CID 135389933

IUPAC4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OC[C@@H]3C[C@@H]3c3ccccc3)c2CC1
InChIInChI=1S/C24H29NO3/c26-24(27)10-5-13-25-14-11-19-8-4-9-23(21(19)12-15-25)28-17-20-16-22(20)18-6-2-1-3-7-18/h1-4,6-9,20,22H,5,10-17H2,(H,26,27)/t20-,22+/m0/s1
InChIKeyJZNOHDUZZDDRSX-RBBKRZOGSA-N
MW379.50 g/mol
LogP4.13
Rot. Bonds8

About 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135389933) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135389933
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OC[C@@H]3C[C@@H]3c3ccccc3)c2CC1
InChIInChI=1S/C24H29NO3/c26-24(27)10-5-13-25-14-11-19-8-4-9-23(21(19)12-15-25)28-17-20-16-22(20)18-6-2-1-3-7-18/h1-4,6-9,20,22H,5,10-17H2,(H,26,27)/t20-,22+/m0/s1
InChIKeyJZNOHDUZZDDRSX-RBBKRZOGSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 137442291
4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 135389950
4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389932
1-methyl-4-phenyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)piperidine
CID 70181617
3-[(1R,2S)-2-phenylcyclopropyl]propanoic acid
CID 124603501
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
CID 135389960
4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 119135408
4-[(3S,4R)-3-methyl-4-phenylpiperidin-1-yl]butanoic acid
CID 124778661
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135389933) is 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OC[C@@H]3C[C@@H]3c3ccccc3)c2CC1.
What is the InChIKey of 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is JZNOHDUZZDDRSX-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29NO3/c26-24(27)10-5-13-25-14-11-19-8-4-9-23(21(19)12-15-25)28-17-20-16-22(20)18-6-2-1-3-7-18/h1-4,6-9,20,22H,5,10-17H2,(H,26,27)/t20-,22+/m0/s1.
What are the key properties of 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135389933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).