4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid

C27H23N3O6 — CID 156587154

IUPAC4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)C3CC3)ccc2N1
InChIInChI=1S/C27H23N3O6/c31-24-15-36-23-13-19(7-12-22(23)29-24)26(33)30(21-10-11-21)14-16-1-3-17(4-2-16)25(32)28-20-8-5-18(6-9-20)27(34)35/h1-9,12-13,21H,10-11,14-15H2,(H,28,32)(H,29,31)(H,34,35)
InChIKeySRCQGKOTECRFAU-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.77
Rot. Bonds7

About 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid

4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid (PubChem CID 156587154) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
PubChem CID156587154
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
SMILESO=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)C3CC3)ccc2N1
InChIInChI=1S/C27H23N3O6/c31-24-15-36-23-13-19(7-12-22(23)29-24)26(33)30(21-10-11-21)14-16-1-3-17(4-2-16)25(32)28-20-8-5-18(6-9-20)27(34)35/h1-9,12-13,21H,10-11,14-15H2,(H,28,32)(H,29,31)(H,34,35)
InChIKeySRCQGKOTECRFAU-UHFFFAOYSA-N
XLogP3.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893255
N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893124
N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893217
tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
CID 156587155
N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893167
N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019435
N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175904532
N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane
CID 168893245
N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893227
N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 174078357
N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019466
N-[[4-[[2-[(E)-6-aminohex-4-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019434

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid (CID 156587154) is 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid is O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)C3CC3)ccc2N1.
What is the InChIKey of 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid?
The InChIKey is SRCQGKOTECRFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c31-24-15-36-23-13-19(7-12-22(23)29-24)26(33)30(21-10-11-21)14-16-1-3-17(4-2-16)25(32)28-20-8-5-18(6-9-20)27(34)35/h1-9,12-13,21H,10-11,14-15H2,(H,28,32)(H,29,31)(H,34,35).
What are the key properties of 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid?
4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid has a molecular weight of 485.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 156587154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).