4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C23H27N5O2 — CID 126465051

IUPAC4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cnc(N2CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)CC2)nc1
InChIInChI=1S/C23H27N5O2/c1-5-24-23(25-6-1)28-9-7-26(8-10-28)15-19-2-3-22-21(14-19)17-27(11-13-30-22)16-20-4-12-29-18-20/h1-6,12,14,18H,7-11,13,15-17H2
InChIKeyHCHZWZNSSGFMFF-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.79
Rot. Bonds5

About 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126465051) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126465051
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1cnc(N2CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)CC2)nc1
InChIInChI=1S/C23H27N5O2/c1-5-24-23(25-6-1)28-9-7-26(8-10-28)15-19-2-3-22-21(14-19)17-27(11-13-30-22)16-20-4-12-29-18-20/h1-6,12,14,18H,7-11,13,15-17H2
InChIKeyHCHZWZNSSGFMFF-UHFFFAOYSA-N
XLogP2.79
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126462983
3,4-dihydro-2H-chromen-3-yl-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 45191684
(3-chlorothiophen-2-yl)-[7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 30852393
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
7-[(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)methyl]-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463261
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126465051) is 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1cnc(N2CCN(Cc3ccc4c(c3)CN(Cc3ccoc3)CCO4)CC2)nc1.
What is the InChIKey of 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HCHZWZNSSGFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-5-24-23(25-6-1)28-9-7-26(8-10-28)15-19-2-3-22-21(14-19)17-27(11-13-30-22)16-20-4-12-29-18-20/h1-6,12,14,18H,7-11,13,15-17H2.
What are the key properties of 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 405.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126465051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).