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

C28H32FN3O3 — CID 42171427

IUPAC4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1
InChIInChI=1S/C28H32FN3O3/c1-33-25-5-6-27(29)22(16-25)19-32-13-14-34-28-7-4-21(15-23(28)20-32)18-31-11-8-24(9-12-31)35-26-3-2-10-30-17-26/h2-7,10,15-17,24H,8-9,11-14,18-20H2,1H3
InChIKeyYZOPXCKIOURDSI-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.67
Rot. Bonds7

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

4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42171427) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42171427
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1
InChIInChI=1S/C28H32FN3O3/c1-33-25-5-6-27(29)22(16-25)19-32-13-14-34-28-7-4-21(15-23(28)20-32)18-31-11-8-24(9-12-31)35-26-3-2-10-30-17-26/h2-7,10,15-17,24H,8-9,11-14,18-20H2,1H3
InChIKeyYZOPXCKIOURDSI-UHFFFAOYSA-N
XLogP4.67
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42171427) is 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1.
What is the InChIKey of 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YZOPXCKIOURDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-33-25-5-6-27(29)22(16-25)19-32-13-14-34-28-7-4-21(15-23(28)20-32)18-31-11-8-24(9-12-31)35-26-3-2-10-30-17-26/h2-7,10,15-17,24H,8-9,11-14,18-20H2,1H3.
What are the key properties of 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 477.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-methoxyphenyl)methyl]-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42171427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).