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

C33H31FN6O6 — CID 59462716

IUPACprop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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)(C)O3)nc2c(F)cnn12
InChIInChI=1S/C33H31FN6O6/c1-5-12-45-31(43)20-7-8-21-19(17(20)2)9-10-23(21)38-30(42)26-14-25(37-28-22(34)16-36-40(26)28)29(41)35-15-18-6-11-27-24(13-18)39-32(44)33(3,4)46-27/h5-8,11,13-14,16,23H,1,9-10,12,15H2,2-4H3,(H,35,41)(H,38,42)(H,39,44)/t23-/m0/s1
InChIKeyKTGWRRKREFBWNB-QHCPKHFHSA-N
MW626.65 g/mol
LogP3.98
Rot. Bonds8

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

prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59462716) has the molecular formula C33H31FN6O6 and a molecular weight of 626.65 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59462716
Molecular FormulaC33H31FN6O6
Molecular Weight626.65 g/mol
Exact Mass626.23
IUPAC Nameprop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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)(C)O3)nc2c(F)cnn12
InChIInChI=1S/C33H31FN6O6/c1-5-12-45-31(43)20-7-8-21-19(17(20)2)9-10-23(21)38-30(42)26-14-25(37-28-22(34)16-36-40(26)28)29(41)35-15-18-6-11-27-24(13-18)39-32(44)33(3,4)46-27/h5-8,11,13-14,16,23H,1,9-10,12,15H2,2-4H3,(H,35,41)(H,38,42)(H,39,44)/t23-/m0/s1
InChIKeyKTGWRRKREFBWNB-QHCPKHFHSA-N
XLogP3.98
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59462716) is prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[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)(C)O3)nc2c(F)cnn12.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is KTGWRRKREFBWNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H31FN6O6/c1-5-12-45-31(43)20-7-8-21-19(17(20)2)9-10-23(21)38-30(42)26-14-25(37-28-22(34)16-36-40(26)28)29(41)35-15-18-6-11-27-24(13-18)39-32(44)33(3,4)46-27/h5-8,11,13-14,16,23H,1,9-10,12,15H2,2-4H3,(H,35,41)(H,38,42)(H,39,44)/t23-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
prop-2-enyl (1S)-1-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 3.98, 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-[[5-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59462716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).