methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate

C16H17ClN2O3 — CID 75511027

IUPACmethyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CC(C)Oc3ccc(Cl)cc32)c[nH]1
InChIInChI=1S/C16H17ClN2O3/c1-10-8-19(14-6-12(17)3-4-15(14)22-10)9-11-5-13(18-7-11)16(20)21-2/h3-7,10,18H,8-9H2,1-2H3
InChIKeySYFMAMSNHCSMAJ-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate

methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 75511027) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID75511027
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CC(C)Oc3ccc(Cl)cc32)c[nH]1
InChIInChI=1S/C16H17ClN2O3/c1-10-8-19(14-6-12(17)3-4-15(14)22-10)9-11-5-13(18-7-11)16(20)21-2/h3-7,10,18H,8-9H2,1-2H3
InChIKeySYFMAMSNHCSMAJ-UHFFFAOYSA-N
XLogP3.24
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(5-chloro-2-methoxyphenyl)-N-(2-furylmethyl)-N-(pyridin-3-ylmethyl)thiourea
CID 4098274
methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate
CID 91648379
(3R)-6-chloro-3-(1H-pyrrol-2-yl)-3-(trifluoromethyl)-4H-1,4-benzoxazin-2-one
CID 177552284
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122922
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 20909086
Ethyl 4-(4-chlorophenoxy)pyrrole-2-carboxylate
CID 20401055
4-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118467702
(4-chlorophenyl) 3-pyridin-3-yl-1H-pyrrole-2-carboxylate
CID 126601202
(4-chlorophenyl) 1H-pyrrole-2-carboxylate
CID 138560039
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 164851954
[2-(5-Chloro-2-methoxyanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4782214
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate (CID 75511027) is methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CC(C)Oc3ccc(Cl)cc32)c[nH]1.
What is the InChIKey of methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SYFMAMSNHCSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-10-8-19(14-6-12(17)3-4-15(14)22-10)9-11-5-13(18-7-11)16(20)21-2/h3-7,10,18H,8-9H2,1-2H3.
What are the key properties of methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 75511027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).