1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C29H29F3N2O3 — CID 71167754

IUPAC1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C29H29F3N2O3/c1-36-22-10-11-27-25(18-22)23(24-4-2-14-33-26(24)19-37-27)5-3-15-34-16-12-28(35,13-17-34)20-6-8-21(9-7-20)29(30,31)32/h2,4-11,14,18,35H,3,12-13,15-17,19H2,1H3/b23-5+
InChIKeyNZXCCRPSHBWHMS-MUDSWDHVSA-N
MW510.56 g/mol
LogP5.81
Rot. Bonds5

About 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 71167754) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID71167754
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C29H29F3N2O3/c1-36-22-10-11-27-25(18-22)23(24-4-2-14-33-26(24)19-37-27)5-3-15-34-16-12-28(35,13-17-34)20-6-8-21(9-7-20)29(30,31)32/h2,4-11,14,18,35H,3,12-13,15-17,19H2,1H3/b23-5+
InChIKeyNZXCCRPSHBWHMS-MUDSWDHVSA-N
XLogP5.81
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 71167754) is 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is COc1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(C(F)(F)F)cc3)CC1)c1cccnc1CO2.
What is the InChIKey of 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is NZXCCRPSHBWHMS-MUDSWDHVSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-36-22-10-11-27-25(18-22)23(24-4-2-14-33-26(24)19-37-27)5-3-15-34-16-12-28(35,13-17-34)20-6-8-21(9-7-20)29(30,31)32/h2,4-11,14,18,35H,3,12-13,15-17,19H2,1H3/b23-5+.
What are the key properties of 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 510.56 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 71167754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).