ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C26H30FN5O4 — CID 67975383

IUPACethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCCNC(=O)OC(C)(C)C)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2
InChIInChI=1S/C26H30FN5O4/c1-5-35-24(33)21-19-12-9-17-15-29-23(16-7-10-18(27)11-8-16)30-20(17)22(19)32(31-21)14-6-13-28-25(34)36-26(2,3)4/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,34)
InChIKeyZXVMKJSZINVCPQ-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.34
Rot. Bonds7

About ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 67975383) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID67975383
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Nameethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(CCCNC(=O)OC(C)(C)C)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2
InChIInChI=1S/C26H30FN5O4/c1-5-35-24(33)21-19-12-9-17-15-29-23(16-7-10-18(27)11-8-16)30-20(17)22(19)32(31-21)14-6-13-28-25(34)36-26(2,3)4/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,34)
InChIKeyZXVMKJSZINVCPQ-UHFFFAOYSA-N
XLogP4.34
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 67975383) is ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(CCCNC(=O)OC(C)(C)C)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2.
What is the InChIKey of ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is ZXVMKJSZINVCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-5-35-24(33)21-19-12-9-17-15-29-23(16-7-10-18(27)11-8-16)30-20(17)22(19)32(31-21)14-6-13-28-25(34)36-26(2,3)4/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,28,34).
What are the key properties of ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 67975383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).