3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide

C34H40N4O5 — CID 69252196

IUPAC3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide
SMILESCc1cc2c(cc1C)N(CC(=O)N(C)C(CN1CCOCC1)c1cc(C(=O)N(C)C)ccc1-c1ccccc1)C(=O)CO2
InChIInChI=1S/C34H40N4O5/c1-23-17-29-31(18-24(23)2)43-22-33(40)38(29)21-32(39)36(5)30(20-37-13-15-42-16-14-37)28-19-26(34(41)35(3)4)11-12-27(28)25-9-7-6-8-10-25/h6-12,17-19,30H,13-16,20-22H2,1-5H3
InChIKeyHYGVWUUXTSOAIG-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.93
Rot. Bonds8

About 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide

3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide (PubChem CID 69252196) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide.

Molecular Properties

Compound Name3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide
PubChem CID69252196
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide
SMILESCc1cc2c(cc1C)N(CC(=O)N(C)C(CN1CCOCC1)c1cc(C(=O)N(C)C)ccc1-c1ccccc1)C(=O)CO2
InChIInChI=1S/C34H40N4O5/c1-23-17-29-31(18-24(23)2)43-22-33(40)38(29)21-32(39)36(5)30(20-37-13-15-42-16-14-37)28-19-26(34(41)35(3)4)11-12-27(28)25-9-7-6-8-10-25/h6-12,17-19,30H,13-16,20-22H2,1-5H3
InChIKeyHYGVWUUXTSOAIG-UHFFFAOYSA-N
XLogP3.93
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 69250904
N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027
N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71131167
4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 57425534
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 46847921
N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
CID 46846401
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-2-morpholin-4-ylethyl]acetamide
CID 57489026
N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 142725877
N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 91011335

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide?
The IUPAC name of 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide (CID 69252196) is 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide.
What is the SMILES notation for 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide?
The canonical SMILES for 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide is Cc1cc2c(cc1C)N(CC(=O)N(C)C(CN1CCOCC1)c1cc(C(=O)N(C)C)ccc1-c1ccccc1)C(=O)CO2.
What is the InChIKey of 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide?
The InChIKey is HYGVWUUXTSOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-23-17-29-31(18-24(23)2)43-22-33(40)38(29)21-32(39)36(5)30(20-37-13-15-42-16-14-37)28-19-26(34(41)35(3)4)11-12-27(28)25-9-7-6-8-10-25/h6-12,17-19,30H,13-16,20-22H2,1-5H3.
What are the key properties of 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide?
3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide has a molecular weight of 584.72 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide is sourced from PubChem (CID 69252196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).