N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide

C29H30N2O4 — CID 25440542

IUPACN-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-28(20-24(21-9-3-1-4-10-21)30-29(33)22-11-5-2-6-12-22)31-16-7-13-25(31)23-14-15-26-27(19-23)35-18-8-17-34-26/h1-6,9-12,14-15,19,24-25H,7-8,13,16-18,20H2,(H,30,33)/t24-,25-/m0/s1
InChIKeyZIFACKWWQJQXIJ-DQEYMECFSA-N
MW470.57 g/mol
LogP5.07
Rot. Bonds6

About N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 25440542) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID25440542
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC NameN-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(N[C@@H](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-28(20-24(21-9-3-1-4-10-21)30-29(33)22-11-5-2-6-12-22)31-16-7-13-25(31)23-14-15-26-27(19-23)35-18-8-17-34-26/h1-6,9-12,14-15,19,24-25H,7-8,13,16-18,20H2,(H,30,33)/t24-,25-/m0/s1
InChIKeyZIFACKWWQJQXIJ-DQEYMECFSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2-methyl-1-phenylpropyl)amino]ethanone
CID 78817734
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
4-bromo-N-[3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 41202042
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide (CID 25440542) is N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide is O=C(N[C@@H](CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is ZIFACKWWQJQXIJ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-28(20-24(21-9-3-1-4-10-21)30-29(33)22-11-5-2-6-12-22)31-16-7-13-25(31)23-14-15-26-27(19-23)35-18-8-17-34-26/h1-6,9-12,14-15,19,24-25H,7-8,13,16-18,20H2,(H,30,33)/t24-,25-/m0/s1.
What are the key properties of N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide?
N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 25440542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).