N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide

C26H29N3O2 — CID 90091603

IUPACN-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)28-25(30)24-22-12-6-7-13-23(22)31-16-15-29(24)18-20-9-4-5-11-21(20)19-10-8-14-27-17-19/h4-14,17,24H,15-16,18H2,1-3H3,(H,28,30)
InChIKeyDFEQRGQWHCLULI-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.60
Rot. Bonds4

About N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide

N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (PubChem CID 90091603) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
PubChem CID90091603
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1cccnc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)28-25(30)24-22-12-6-7-13-23(22)31-16-15-29(24)18-20-9-4-5-11-21(20)19-10-8-14-27-17-19/h4-14,17,24H,15-16,18H2,1-3H3,(H,28,30)
InChIKeyDFEQRGQWHCLULI-UHFFFAOYSA-N
XLogP4.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (CID 90091603) is N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1cccnc1.
What is the InChIKey of N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is DFEQRGQWHCLULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)28-25(30)24-22-12-6-7-13-23(22)31-16-15-29(24)18-20-9-4-5-11-21(20)19-10-8-14-27-17-19/h4-14,17,24H,15-16,18H2,1-3H3,(H,28,30).
What are the key properties of N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-pyridin-3-ylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 90091603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).