N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C16H16ClN3O3 — CID 138474844

IUPACN-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3C4=NCCC3C4)cc(Cl)cc21
InChIInChI=1S/C16H16ClN3O3/c1-20-12-6-9(17)5-10(15(12)23-7-13(20)21)16(22)19-14-8-2-3-18-11(14)4-8/h5-6,8,14H,2-4,7H2,1H3,(H,19,22)/t8?,14-/m1/s1
InChIKeyKJMZWJWYLZFARN-NVDIHYKVSA-N
MW333.78 g/mol
LogP1.66
Rot. Bonds2

About N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 138474844) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID138474844
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC NameN-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3C4=NCCC3C4)cc(Cl)cc21
InChIInChI=1S/C16H16ClN3O3/c1-20-12-6-9(17)5-10(15(12)23-7-13(20)21)16(22)19-14-8-2-3-18-11(14)4-8/h5-6,8,14H,2-4,7H2,1H3,(H,19,22)/t8?,14-/m1/s1
InChIKeyKJMZWJWYLZFARN-NVDIHYKVSA-N
XLogP1.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 138474844) is N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is CN1C(=O)COc2c(C(=O)N[C@H]3C4=NCCC3C4)cc(Cl)cc21.
What is the InChIKey of N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is KJMZWJWYLZFARN-NVDIHYKVSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-20-12-6-9(17)5-10(15(12)23-7-13(20)21)16(22)19-14-8-2-3-18-11(14)4-8/h5-6,8,14H,2-4,7H2,1H3,(H,19,22)/t8?,14-/m1/s1.
What are the key properties of N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 138474844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).