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

C27H29ClN2O2 — CID 71477019

IUPACN-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2/c1-27(2,3)29-26(31)25-23-10-6-7-11-24(23)32-17-16-30(25)18-20-8-4-5-9-22(20)19-12-14-21(28)15-13-19/h4-15,25H,16-18H2,1-3H3,(H,29,31)
InChIKeyCTQNUOMXXVBOGF-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.86
Rot. Bonds4

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

N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (PubChem CID 71477019) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
PubChem CID71477019
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC NameN-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClN2O2/c1-27(2,3)29-26(31)25-23-10-6-7-11-24(23)32-17-16-30(25)18-20-8-4-5-9-22(20)19-12-14-21(28)15-13-19/h4-15,25H,16-18H2,1-3H3,(H,29,31)
InChIKeyCTQNUOMXXVBOGF-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide (CID 71477019) is N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2OCCN1Cc1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is CTQNUOMXXVBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-27(2,3)29-26(31)25-23-10-6-7-11-24(23)32-17-16-30(25)18-20-8-4-5-9-22(20)19-12-14-21(28)15-13-19/h4-15,25H,16-18H2,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide?
N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 448.99 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 71477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).