N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide

C19H22N4O6 — CID 91953736

IUPACN-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)N(C(=O)C2CCCNC2)C2CC2)Oc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C19H22N4O6/c1-19(17(25)21-14-7-6-13(23(27)28)9-15(14)29-19)18(26)22(12-4-5-12)16(24)11-3-2-8-20-10-11/h6-7,9,11-12,20H,2-5,8,10H2,1H3,(H,21,25)
InChIKeyBAKZAQIJNXLGOE-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.20
Rot. Bonds4

About N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide

N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91953736) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91953736
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC NameN-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)N(C(=O)C2CCCNC2)C2CC2)Oc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C19H22N4O6/c1-19(17(25)21-14-7-6-13(23(27)28)9-15(14)29-19)18(26)22(12-4-5-12)16(24)11-3-2-8-20-10-11/h6-7,9,11-12,20H,2-5,8,10H2,1H3,(H,21,25)
InChIKeyBAKZAQIJNXLGOE-UHFFFAOYSA-N
XLogP1.20
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
2-methyl-2-[3-(1-methylbenzimidazol-2-yl)piperidine-1-carbonyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 91947103
N-cyclopropyl-3-(3-fluorophenyl)-5-methyl-N-(piperidine-3-carbonyl)-4H-1,2-oxazole-5-carboxamide
CID 91953770
N-cyclopropyl-N-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxamide
CID 91953678
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 119308773
N-[(4-nitrophenyl)methyl]piperidine-3-carboxamide
CID 60876167
2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
CID 91956991
N-methyl-6-nitro-N-piperidin-3-yl-1,3-benzoxazol-2-amine
CID 79882150
N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 54872044
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
N-cyclopropyl-N-(2-ethylthieno[2,3-b]thiophene-5-carbonyl)piperidine-3-carboxamide
CID 91950476

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide (CID 91953736) is N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)N(C(=O)C2CCCNC2)C2CC2)Oc2cc([N+](=O)[O-])ccc2NC1=O.
What is the InChIKey of N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is BAKZAQIJNXLGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-19(17(25)21-14-7-6-13(23(27)28)9-15(14)29-19)18(26)22(12-4-5-12)16(24)11-3-2-8-20-10-11/h6-7,9,11-12,20H,2-5,8,10H2,1H3,(H,21,25).
What are the key properties of N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide?
N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91953736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).