(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H23FN4O3 — CID 41188362

IUPAC(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc21
InChIInChI=1S/C27H23FN4O3/c1-18(33)31-17-25(35-24-10-6-5-9-23(24)31)27(34)29-15-20-16-32(22-7-3-2-4-8-22)30-26(20)19-11-13-21(28)14-12-19/h2-14,16,25H,15,17H2,1H3,(H,29,34)/t25-/m1/s1
InChIKeyGAYASZKUZUPWDJ-RUZDIDTESA-N
MW470.50 g/mol
LogP4.11
Rot. Bonds5

About (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41188362) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41188362
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc21
InChIInChI=1S/C27H23FN4O3/c1-18(33)31-17-25(35-24-10-6-5-9-23(24)31)27(34)29-15-20-16-32(22-7-3-2-4-8-22)30-26(20)19-11-13-21(28)14-12-19/h2-14,16,25H,15,17H2,1H3,(H,29,34)/t25-/m1/s1
InChIKeyGAYASZKUZUPWDJ-RUZDIDTESA-N
XLogP4.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
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N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
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N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
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CID 133239456
2-(cyclopropylmethylamino)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide;hydrochloride
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CID 22107866
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
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2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 46494346
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41188362) is (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@H](C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc21.
What is the InChIKey of (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GAYASZKUZUPWDJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-18(33)31-17-25(35-24-10-6-5-9-23(24)31)27(34)29-15-20-16-32(22-7-3-2-4-8-22)30-26(20)19-11-13-21(28)14-12-19/h2-14,16,25H,15,17H2,1H3,(H,29,34)/t25-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41188362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).