N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

C25H30ClFN2O4 — CID 69489266

IUPACN-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC(C)(C)C
InChIInChI=1S/C25H30ClFN2O4/c1-14(2)22-24(31)29(13-15-7-8-16(26)11-19(15)27)21(23(30)28-25(3,4)5)18-10-9-17(32-6)12-20(18)33-22/h7-12,14,21-22H,13H2,1-6H3,(H,28,30)
InChIKeyYKSURBYVCIYVHP-UHFFFAOYSA-N
MW476.98 g/mol
LogP4.89
Rot. Bonds5

About N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69489266) has the molecular formula C25H30ClFN2O4 and a molecular weight of 476.98 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69489266
Molecular FormulaC25H30ClFN2O4
Molecular Weight476.98 g/mol
Exact Mass476.19
IUPAC NameN-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC(C)(C)C
InChIInChI=1S/C25H30ClFN2O4/c1-14(2)22-24(31)29(13-15-7-8-16(26)11-19(15)27)21(23(30)28-25(3,4)5)18-10-9-17(32-6)12-20(18)33-22/h7-12,14,21-22H,13H2,1-6H3,(H,28,30)
InChIKeyYKSURBYVCIYVHP-UHFFFAOYSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 54.89
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-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (CID 69489266) is N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc2c(c1)OC(C(C)C)C(=O)N(Cc1ccc(Cl)cc1F)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is YKSURBYVCIYVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O4/c1-14(2)22-24(31)29(13-15-7-8-16(26)11-19(15)27)21(23(30)28-25(3,4)5)18-10-9-17(32-6)12-20(18)33-22/h7-12,14,21-22H,13H2,1-6H3,(H,28,30).
What are the key properties of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 476.98 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69489266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).