4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide

C29H26F2N4O4 — CID 178013265

IUPAC4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
SMILESC=C(F)C(=O)Nc1ccc(-c2ccc3onc(N)c3c2-c2ccc(C(=O)NC3CC(F)C3)c(OC)c2)c(C)c1
InChIInChI=1S/C29H26F2N4O4/c1-14-10-18(33-28(36)15(2)30)5-7-20(14)21-8-9-23-26(27(32)35-39-23)25(21)16-4-6-22(24(11-16)38-3)29(37)34-19-12-17(31)13-19/h4-11,17,19H,2,12-13H2,1,3H3,(H2,32,35)(H,33,36)(H,34,37)
InChIKeyMGMGICRRENVPHQ-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.71
Rot. Bonds7

About 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide

4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide (PubChem CID 178013265) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
PubChem CID178013265
Molecular FormulaC29H26F2N4O4
Molecular Weight532.55 g/mol
Exact Mass532.19
IUPAC Name4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
SMILESC=C(F)C(=O)Nc1ccc(-c2ccc3onc(N)c3c2-c2ccc(C(=O)NC3CC(F)C3)c(OC)c2)c(C)c1
InChIInChI=1S/C29H26F2N4O4/c1-14-10-18(33-28(36)15(2)30)5-7-20(14)21-8-9-23-26(27(32)35-39-23)25(21)16-4-6-22(24(11-16)38-3)29(37)34-19-12-17(31)13-19/h4-11,17,19H,2,12-13H2,1,3H3,(H2,32,35)(H,33,36)(H,34,37)
InChIKeyMGMGICRRENVPHQ-UHFFFAOYSA-N
XLogP5.71
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide
CID 178013255
4-[4-amino-6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide
CID 171617392
4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide
CID 171617589
4-[4-amino-6-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1-methylcyclopropyl)benzamide
CID 171853239
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
CID 155309184
4-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxy-N-(oxolan-3-yl)benzamide
CID 155309210
4-[4-amino-6-[2-chloro-4-(2-fluoroprop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 171617370
4-[4-amino-7-bromo-2-[4-(2-fluoroprop-2-enoylamino)phenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 172610053
4-amino-2-methoxy-N-(3-methylcyclobutyl)benzamide
CID 113467050
4-[2-carbamoyl-5-chloro-4-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-1H-pyrrol-3-yl]-2-methoxybenzoic acid
CID 175577269
3-[4-(cyclopropylmethylcarbamoyl)-3-fluorophenyl]-4-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 175577268
4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
CID 171853260

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?
The IUPAC name of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide (CID 178013265) is 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide.
What is the SMILES notation for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?
The canonical SMILES for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide is C=C(F)C(=O)Nc1ccc(-c2ccc3onc(N)c3c2-c2ccc(C(=O)NC3CC(F)C3)c(OC)c2)c(C)c1.
What is the InChIKey of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?
The InChIKey is MGMGICRRENVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-14-10-18(33-28(36)15(2)30)5-7-20(14)21-8-9-23-26(27(32)35-39-23)25(21)16-4-6-22(24(11-16)38-3)29(37)34-19-12-17(31)13-19/h4-11,17,19H,2,12-13H2,1,3H3,(H2,32,35)(H,33,36)(H,34,37).
What are the key properties of 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide?
4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide has a molecular weight of 532.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-(3-fluorocyclobutyl)-2-methoxybenzamide is sourced from PubChem (CID 178013265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).