6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C27H27FN4O3 — CID 135564109

IUPAC6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(C#N)c(F)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1
InChIInChI=1S/C27H27FN4O3/c1-15(2)32-7-8-35-25-21(26(33)30-14-22-16(3)9-17(4)31-27(22)34)10-20(12-24(25)32)18-5-6-19(13-29)23(28)11-18/h5-6,9-12,15H,7-8,14H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyADAKNGORWPLDFW-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.21
Rot. Bonds5

About 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 135564109) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID135564109
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(C#N)c(F)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1
InChIInChI=1S/C27H27FN4O3/c1-15(2)32-7-8-35-25-21(26(33)30-14-22-16(3)9-17(4)31-27(22)34)10-20(12-24(25)32)18-5-6-19(13-29)23(28)11-18/h5-6,9-12,15H,7-8,14H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyADAKNGORWPLDFW-UHFFFAOYSA-N
XLogP4.21
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methylphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807622
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 135564138
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810424
4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]benzoic acid
CID 54670078
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 135564153
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-fluoro-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 54671394
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methyl-2-oxo-1'-propan-2-ylspiro[indole-3,4'-piperidine]-6-yl)benzamide
CID 162705625
1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide
CID 135183050
6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-2,3-dihydroindazole-4-carboxamide
CID 163460314
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(6-pyrrolidin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 54670447
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27170982
6-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67466111

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 135564109) is 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(C#N)c(F)c3)cc3c2OCCN3C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is ADAKNGORWPLDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-15(2)32-7-8-35-25-21(26(33)30-14-22-16(3)9-17(4)31-27(22)34)10-20(12-24(25)32)18-5-6-19(13-29)23(28)11-18/h5-6,9-12,15H,7-8,14H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-3-fluorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 135564109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).