4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H31N5O2 — CID 126467091

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cn1
InChIInChI=1S/C25H31N5O2/c1-28-16-21(14-27-28)18-30-11-12-31-25-5-4-20(13-22(25)19-30)17-29-9-6-23(7-10-29)32-24-3-2-8-26-15-24/h2-5,8,13-16,23H,6-7,9-12,17-19H2,1H3
InChIKeyWLELNAKFFZFFQT-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.25
Rot. Bonds6

About 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126467091) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126467091
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cn1
InChIInChI=1S/C25H31N5O2/c1-28-16-21(14-27-28)18-30-11-12-31-25-5-4-20(13-22(25)19-30)17-29-9-6-23(7-10-29)32-24-3-2-8-26-15-24/h2-5,8,13-16,23H,6-7,9-12,17-19H2,1H3
InChIKeyWLELNAKFFZFFQT-UHFFFAOYSA-N
XLogP3.25
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42363593
7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-4-[(2,3,6-trifluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26335281
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26347171
2-methoxy-2-phenyl-1-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45185034
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
1-[[4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 42171977
3-[[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42498969
3-(1-methylpiperidin-4-yl)oxypyridine
CID 18433351
(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
CID 75367720
(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375156
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126467091) is 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cn1cc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WLELNAKFFZFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-28-16-21(14-27-28)18-30-11-12-31-25-5-4-20(13-22(25)19-30)17-29-9-6-23(7-10-29)32-24-3-2-8-26-15-24/h2-5,8,13-16,23H,6-7,9-12,17-19H2,1H3.
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 433.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126467091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).