11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

C29H29F3N2O3 — CID 77137836

IUPAC11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)COCC1CC(O)(C(F)(F)F)CCC21Cc1ccccc1
InChIInChI=1S/C29H29F3N2O3/c1-19-25(8-5-13-33-19)34-26(35)21-9-10-24-22(14-21)17-37-18-23-16-28(36,29(30,31)32)12-11-27(23,24)15-20-6-3-2-4-7-20/h2-10,13-14,23,36H,11-12,15-18H2,1H3,(H,34,35)
InChIKeyDTBQJDYCKADRCW-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.75
Rot. Bonds4

About 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide (PubChem CID 77137836) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.

Molecular Properties

Compound Name11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
PubChem CID77137836
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)COCC1CC(O)(C(F)(F)F)CCC21Cc1ccccc1
InChIInChI=1S/C29H29F3N2O3/c1-19-25(8-5-13-33-19)34-26(35)21-9-10-24-22(14-21)17-37-18-23-16-28(36,29(30,31)32)12-11-27(23,24)15-20-6-3-2-4-7-20/h2-10,13-14,23,36H,11-12,15-18H2,1H3,(H,34,35)
InChIKeyDTBQJDYCKADRCW-UHFFFAOYSA-N
XLogP5.75
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The IUPAC name of 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide (CID 77137836) is 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.
What is the SMILES notation for 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The canonical SMILES for 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)COCC1CC(O)(C(F)(F)F)CCC21Cc1ccccc1.
What is the InChIKey of 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The InChIKey is DTBQJDYCKADRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-19-25(8-5-13-33-19)34-26(35)21-9-10-24-22(14-21)17-37-18-23-16-28(36,29(30,31)32)12-11-27(23,24)15-20-6-3-2-4-7-20/h2-10,13-14,23,36H,11-12,15-18H2,1H3,(H,34,35).
What are the key properties of 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is sourced from PubChem (CID 77137836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).