N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride

C16H22ClN3O3 — CID 119568491

IUPACN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyPCTLCFZTJUOZJS-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.83
Rot. Bonds3

About N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride (PubChem CID 119568491) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
PubChem CID119568491
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H
InChIKeyPCTLCFZTJUOZJS-UHFFFAOYSA-N
XLogP1.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride (CID 119568491) is N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride is CC1Oc2c(cccc2C(=O)NC2(CN)CCCC2)NC1=O.Cl.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The InChIKey is PCTLCFZTJUOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-10-14(20)18-12-6-4-5-11(13(12)22-10)15(21)19-16(9-17)7-2-3-8-16;/h4-6,10H,2-3,7-9,17H2,1H3,(H,18,20)(H,19,21);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride is sourced from PubChem (CID 119568491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).