N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane

C58H73F2N11O4 — CID 170977965

About N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane

N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane (PubChem CID 170977965) has the molecular formula C58H73F2N11O4 and a molecular weight of 1026.29 g/mol. Its IUPAC name is N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane
• PubChem CID: 170977965
• Molecular Formula: C58H73F2N11O4
• Molecular Weight: 1026.29 g/mol
• Exact Mass: 1025.58
• IUPAC Name: N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane
• SMILES: CC.CC.CCN(C(=O)c1c(-c2ccccc2F)nn2c1COCC2)[C@@H](C)C/N=C/C(=C\N)c1ccccn1.CC[C@@H](C/N=C/C(=C\N)c1ccccc1)N(CC)C(=O)c1c(-c2ccccc2F)nn2c1COCC2
• InChI: InChI=1S/C28H32FN5O2.C26H29FN6O2.2C2H6/c1-3-22(18-31-17-21(16-30)20-10-6-5-7-11-20)33(4-2)28(35)26-25-19-36-15-14-34(25)32-27(26)23-12-8-9-13-24(23)29;1-3-32(18(2)15-29-16-19(14-28)22-10-6-7-11-30-22)26(34)24-23-17-35-13-12-33(23)31-25(24)20-8-4-5-9-21(20)27;2*1-2/h5-13,16-17,22H,3-4,14-15,18-19,30H2,1-2H3;4-11,14,16,18H,3,12-13,15,17,28H2,1-2H3;2*1-2H3/b21-16+,31-17+;19-14+,29-16+;;/t22-;18-;;/m00../s1
• InChIKey: GMTMITRMHIWMOG-MIUYQSBKSA-N
• XLogP: 10.12
• TPSA: 184.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.29
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane?

The IUPAC name of N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane (CID 170977965) is N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane.

What is the SMILES notation for N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane?

The canonical SMILES for N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane is CC.CC.CCN(C(=O)c1c(-c2ccccc2F)nn2c1COCC2)[C@@H](C)C/N=C/C(=C\N)c1ccccn1.CC[C@@H](C/N=C/C(=C\N)c1ccccc1)N(CC)C(=O)c1c(-c2ccccc2F)nn2c1COCC2.

What is the InChIKey of N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane?

The InChIKey is GMTMITRMHIWMOG-MIUYQSBKSA-N. The full InChI is InChI=1S/C28H32FN5O2.C26H29FN6O2.2C2H6/c1-3-22(18-31-17-21(16-30)20-10-6-5-7-11-20)33(4-2)28(35)26-25-19-36-15-14-34(25)32-27(26)23-12-8-9-13-24(23)29;1-3-32(18(2)15-29-16-19(14-28)22-10-6-7-11-30-22)26(34)24-23-17-35-13-12-33(23)31-25(24)20-8-4-5-9-21(20)27;2*1-2/h5-13,16-17,22H,3-4,14-15,18-19,30H2,1-2H3;4-11,14,16,18H,3,12-13,15,17,28H2,1-2H3;2*1-2H3/b21-16+,31-17+;19-14+,29-16+;;/t22-;18-;;/m00../s1.

What are the key properties of N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane?

N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane has a molecular weight of 1026.29 g/mol, XLogP of 10.12, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(Z)-3-amino-2-phenylprop-2-enylidene]amino]butan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;N-[(2S)-1-[[(Z)-3-amino-2-pyridin-2-ylprop-2-enylidene]amino]propan-2-yl]-N-ethyl-2-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide;ethane is sourced from PubChem (CID 170977965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).