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

C27H31FN2O4 — CID 45210724

IUPACN-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCCC(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)
InChIKeyVBPXCVHWHAIKRX-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.74
Rot. Bonds9

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

N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 45210724) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID45210724
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC NameN-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCCC(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)
InChIKeyVBPXCVHWHAIKRX-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of 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) is N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is COc1ccc2c(c1)OC(C)CN(CCC(=O)NCCC(c1ccc(F)cc1)c1ccco1)C2.
What is the InChIKey of N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is VBPXCVHWHAIKRX-UHFFFAOYSA-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).
What are the key properties of N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(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-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 45210724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).