N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

C29H32ClN3O3 — CID 69488494

IUPACN-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NCc2ccccc2)N(Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C29H32ClN3O3/c1-19(2)27-29(35)33(18-21-10-13-23(14-11-21)32(3)4)26(24-16-22(30)12-15-25(24)36-27)28(34)31-17-20-8-6-5-7-9-20/h5-16,19,26-27H,17-18H2,1-4H3,(H,31,34)
InChIKeyGBIBVFBRYMTSEC-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.21
Rot. Bonds7

About N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide

N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69488494) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69488494
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC NameN-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCC(C)C1Oc2ccc(Cl)cc2C(C(=O)NCc2ccccc2)N(Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C29H32ClN3O3/c1-19(2)27-29(35)33(18-21-10-13-23(14-11-21)32(3)4)26(24-16-22(30)12-15-25(24)36-27)28(34)31-17-20-8-6-5-7-9-20/h5-16,19,26-27H,17-18H2,1-4H3,(H,31,34)
InChIKeyGBIBVFBRYMTSEC-UHFFFAOYSA-N
XLogP5.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide (CID 69488494) is N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is CC(C)C1Oc2ccc(Cl)cc2C(C(=O)NCc2ccccc2)N(Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is GBIBVFBRYMTSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-19(2)27-29(35)33(18-21-10-13-23(14-11-21)32(3)4)26(24-16-22(30)12-15-25(24)36-27)28(34)31-17-20-8-6-5-7-9-20/h5-16,19,26-27H,17-18H2,1-4H3,(H,31,34).
What are the key properties of N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide?
N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).