N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

C27H31FN2O4 — CID 51903118

IUPACN-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCOc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1)C2
InChIInChI=1S/C27H31FN2O4/c1-19-17-30(18-21-7-10-23(32-2)16-26(21)34-19)14-12-27(31)29-13-11-24(25-4-3-15-33-25)20-5-8-22(28)9-6-20/h3-10,15-16,19,24H,11-14,17-18H2,1-2H3,(H,29,31)/t19-,24-/m0/s1
InChIKeyVBPXCVHWHAIKRX-CYFREDJKSA-N
MW466.55 g/mol
LogP4.74
Rot. Bonds9

About N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide

N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (PubChem CID 51903118) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
PubChem CID51903118
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC NameN-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
SMILESCOc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1)C2
InChIInChI=1S/C27H31FN2O4/c1-19-17-30(18-21-7-10-23(32-2)16-26(21)34-19)14-12-27(31)29-13-11-24(25-4-3-15-33-25)20-5-8-22(28)9-6-20/h3-10,15-16,19,24H,11-14,17-18H2,1-2H3,(H,29,31)/t19-,24-/m0/s1
InChIKeyVBPXCVHWHAIKRX-CYFREDJKSA-N
XLogP4.74
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45210724
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 51908359
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
CID 45181589
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
1-(azocan-1-yl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232186
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The IUPAC name of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (CID 51903118) is N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide.
What is the SMILES notation for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The canonical SMILES for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is COc1ccc2c(c1)O[C@@H](C)CN(CCC(=O)NCC[C@@H](c1ccc(F)cc1)c1ccco1)C2.
What is the InChIKey of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
The InChIKey is VBPXCVHWHAIKRX-CYFREDJKSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-19-17-30(18-21-7-10-23(32-2)16-26(21)34-19)14-12-27(31)29-13-11-24(25-4-3-15-33-25)20-5-8-22(28)9-6-20/h3-10,15-16,19,24H,11-14,17-18H2,1-2H3,(H,29,31)/t19-,24-/m0/s1.
What are the key properties of N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide?
N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide has a molecular weight of 466.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide is sourced from PubChem (CID 51903118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).