6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C22H31ClN4O3 — CID 75796502

IUPAC6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCN(C2(CNC(=O)C3(C)Oc4ccc(Cl)cc4NC3=O)CCCCC2)CC1
InChIInChI=1S/C22H31ClN4O3/c1-21(20(29)25-17-14-16(23)6-7-18(17)30-21)19(28)24-15-22(8-4-3-5-9-22)27-12-10-26(2)11-13-27/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLPULSYVNTBQKSN-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.50
Rot. Bonds4

About 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796502) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796502
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCN(C2(CNC(=O)C3(C)Oc4ccc(Cl)cc4NC3=O)CCCCC2)CC1
InChIInChI=1S/C22H31ClN4O3/c1-21(20(29)25-17-14-16(23)6-7-18(17)30-21)19(28)24-15-22(8-4-3-5-9-22)27-12-10-26(2)11-13-27/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLPULSYVNTBQKSN-UHFFFAOYSA-N
XLogP2.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796477
2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957139
2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957994
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796352
2-(4-chlorophenyl)-N-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]acetamide
CID 112505032

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796502) is 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CN1CCN(C2(CNC(=O)C3(C)Oc4ccc(Cl)cc4NC3=O)CCCCC2)CC1.
What is the InChIKey of 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is LPULSYVNTBQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-21(20(29)25-17-14-16(23)6-7-18(17)30-21)19(28)24-15-22(8-4-3-5-9-22)27-12-10-26(2)11-13-27/h6-7,14H,3-5,8-13,15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 434.97 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).