6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C18H25ClN4O3 — CID 11783846

IUPAC6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCN1CCN(C)CC(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3C)C1
InChIInChI=1S/C18H25ClN4O3/c1-4-23-6-5-21(2)9-13(10-23)20-18(25)14-7-12(19)8-15-17(14)26-11-16(24)22(15)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,25)
InChIKeyMXBRDDSYEXISLW-UHFFFAOYSA-N
MW380.88 g/mol
LogP1.06
Rot. Bonds3

About 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 11783846) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID11783846
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCN1CCN(C)CC(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3C)C1
InChIInChI=1S/C18H25ClN4O3/c1-4-23-6-5-21(2)9-13(10-23)20-18(25)14-7-12(19)8-15-17(14)26-11-16(24)22(15)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,25)
InChIKeyMXBRDDSYEXISLW-UHFFFAOYSA-N
XLogP1.06
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 11783846) is 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is CCN1CCN(C)CC(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3C)C1.
What is the InChIKey of 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is MXBRDDSYEXISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-4-23-6-5-21(2)9-13(10-23)20-18(25)14-7-12(19)8-15-17(14)26-11-16(24)22(15)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,20,25).
What are the key properties of 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11783846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).