1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C27H31N3O3 — CID 126466348

IUPAC1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(C/C=C/c2ccco2)CCO3)CC1
InChIInChI=1S/C27H31N3O3/c31-27(24-4-1-11-28-19-24)9-13-30(14-10-27)20-22-7-8-26-23(18-22)21-29(15-17-33-26)12-2-5-25-6-3-16-32-25/h1-8,11,16,18-19,31H,9-10,12-15,17,20-21H2/b5-2+
InChIKeyPAGHQSVDSIMLAT-GORDUTHDSA-N
MW445.56 g/mol
LogP4.07
Rot. Bonds6

About 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 126466348) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID126466348
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(C/C=C/c2ccco2)CCO3)CC1
InChIInChI=1S/C27H31N3O3/c31-27(24-4-1-11-28-19-24)9-13-30(14-10-27)20-22-7-8-26-23(18-22)21-29(15-17-33-26)12-2-5-25-6-3-16-32-25/h1-8,11,16,18-19,31H,9-10,12-15,17,20-21H2/b5-2+
InChIKeyPAGHQSVDSIMLAT-GORDUTHDSA-N
XLogP4.07
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 126466348) is 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(C/C=C/c2ccco2)CCO3)CC1.
What is the InChIKey of 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is PAGHQSVDSIMLAT-GORDUTHDSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-27(24-4-1-11-28-19-24)9-13-30(14-10-27)20-22-7-8-26-23(18-22)21-29(15-17-33-26)12-2-5-25-6-3-16-32-25/h1-8,11,16,18-19,31H,9-10,12-15,17,20-21H2/b5-2+.
What are the key properties of 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 445.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 126466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).