2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one

C62H79FN10O4 — CID 155335988

IUPAC2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CCc4c(cccc4C4CC(COc5nc6c(c(N7CCN(C(=O)C(=C)F)CC7C)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)C(C)C1
InChIInChI=1S/C62H79FN10O4/c1-7-55(74)70-26-28-72(40(2)35-70)56-52-20-24-62(34-54(52)64-59(66-56)76-38-47-15-11-25-68(47)5)22-18-50-45(32-62)14-10-16-49(50)46-30-48(69(6)37-46)39-77-60-65-53-33-61(21-17-43-12-8-9-13-44(43)31-61)23-19-51(53)57(67-60)73-29-27-71(36-41(73)3)58(75)42(4)63/h7-10,12-14,16,40-41,46-48H,1,4,11,15,17-39H2,2-3,5-6H3
InChIKeyVJFRXDYOLKREGM-UHFFFAOYSA-N
MW1047.38 g/mol
LogP7.68
Rot. Bonds11

About 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155335988) has the molecular formula C62H79FN10O4 and a molecular weight of 1047.38 g/mol. Its IUPAC name is 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155335988
Molecular FormulaC62H79FN10O4
Molecular Weight1047.38 g/mol
Exact Mass1046.63
IUPAC Name2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CCc4c(cccc4C4CC(COc5nc6c(c(N7CCN(C(=O)C(=C)F)CC7C)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)C(C)C1
InChIInChI=1S/C62H79FN10O4/c1-7-55(74)70-26-28-72(40(2)35-70)56-52-20-24-62(34-54(52)64-59(66-56)76-38-47-15-11-25-68(47)5)22-18-50-45(32-62)14-10-16-49(50)46-30-48(69(6)37-46)39-77-60-65-53-33-61(21-17-43-12-8-9-13-44(43)31-61)23-19-51(53)57(67-60)73-29-27-71(36-41(73)3)58(75)42(4)63/h7-10,12-14,16,40-41,46-48H,1,4,11,15,17-39H2,2-3,5-6H3
InChIKeyVJFRXDYOLKREGM-UHFFFAOYSA-N
XLogP7.68
TPSA123.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.38
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one (CID 155335988) is 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CCc4c(cccc4C4CC(COc5nc6c(c(N7CCN(C(=O)C(=C)F)CC7C)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)C(C)C1.
What is the InChIKey of 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VJFRXDYOLKREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79FN10O4/c1-7-55(74)70-26-28-72(40(2)35-70)56-52-20-24-62(34-54(52)64-59(66-56)76-38-47-15-11-25-68(47)5)22-18-50-45(32-62)14-10-16-49(50)46-30-48(69(6)37-46)39-77-60-65-53-33-61(21-17-43-12-8-9-13-44(43)31-61)23-19-51(53)57(67-60)73-29-27-71(36-41(73)3)58(75)42(4)63/h7-10,12-14,16,40-41,46-48H,1,4,11,15,17-39H2,2-3,5-6H3.
What are the key properties of 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1047.38 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-methyl-4-[2'-[[1-methyl-4-[4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155335988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).