prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C32H27FN6O6 — CID 89033245

IUPACprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(=C)O3)nc2c(F)cnn12
InChIInChI=1S/C32H27FN6O6/c1-4-11-44-32(43)20-6-7-21-19(16(20)2)8-9-23(21)37-31(42)26-13-25(36-28-22(33)15-35-39(26)28)30(41)34-14-18-5-10-27-24(12-18)38-29(40)17(3)45-27/h4-7,10,12-13,15,23H,1,3,8-9,11,14H2,2H3,(H,34,41)(H,37,42)(H,38,40)/t23-/m0/s1
InChIKeyZDSLDBXGBHWRLE-QHCPKHFHSA-N
MW610.60 g/mol
LogP3.71
Rot. Bonds8

About prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 89033245) has the molecular formula C32H27FN6O6 and a molecular weight of 610.60 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID89033245
Molecular FormulaC32H27FN6O6
Molecular Weight610.60 g/mol
Exact Mass610.20
IUPAC Nameprop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(=C)O3)nc2c(F)cnn12
InChIInChI=1S/C32H27FN6O6/c1-4-11-44-32(43)20-6-7-21-19(16(20)2)8-9-23(21)37-31(42)26-13-25(36-28-22(33)15-35-39(26)28)30(41)34-14-18-5-10-27-24(12-18)38-29(40)17(3)45-27/h4-7,10,12-13,15,23H,1,3,8-9,11,14H2,2H3,(H,34,41)(H,37,42)(H,38,40)/t23-/m0/s1
InChIKeyZDSLDBXGBHWRLE-QHCPKHFHSA-N
XLogP3.71
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 89033245) is prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(=C)O3)nc2c(F)cnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is ZDSLDBXGBHWRLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H27FN6O6/c1-4-11-44-32(43)20-6-7-21-19(16(20)2)8-9-23(21)37-31(42)26-13-25(36-28-22(33)15-35-39(26)28)30(41)34-14-18-5-10-27-24(12-18)38-29(40)17(3)45-27/h4-7,10,12-13,15,23H,1,3,8-9,11,14H2,2H3,(H,34,41)(H,37,42)(H,38,40)/t23-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 610.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S)-1-[[3-fluoro-5-[(2-methylidene-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 89033245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).