2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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

C60H75FN10O4 — CID 155335993

IUPAC2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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)CC7)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)CC1
InChIInChI=1S/C60H75FN10O4/c1-5-53(72)68-24-26-69(27-25-68)54-50-18-22-60(36-52(50)62-57(64-54)74-38-45-13-9-23-66(45)3)20-16-48-43(34-60)12-8-14-47(48)44-32-46(67(4)37-44)39-75-58-63-51-35-59(19-15-41-10-6-7-11-42(41)33-59)21-17-49(51)55(65-58)70-28-30-71(31-29-70)56(73)40(2)61/h5-8,10-12,14,44-46H,1-2,9,13,15-39H2,3-4H3
InChIKeyDTPAPTZXNYKSEV-UHFFFAOYSA-N
MW1019.32 g/mol
LogP6.90
Rot. Bonds11

About 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 155335993) has the molecular formula C60H75FN10O4 and a molecular weight of 1019.32 g/mol. Its IUPAC name is 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 CID155335993
Molecular FormulaC60H75FN10O4
Molecular Weight1019.32 g/mol
Exact Mass1018.60
IUPAC Name2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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)CC7)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)CC1
InChIInChI=1S/C60H75FN10O4/c1-5-53(72)68-24-26-69(27-25-68)54-50-18-22-60(36-52(50)62-57(64-54)74-38-45-13-9-23-66(45)3)20-16-48-43(34-60)12-8-14-47(48)44-32-46(67(4)37-44)39-75-58-63-51-35-59(19-15-41-10-6-7-11-42(41)33-59)21-17-49(51)55(65-58)70-28-30-71(31-29-70)56(73)40(2)61/h5-8,10-12,14,44-46H,1-2,9,13,15-39H2,3-4H3
InChIKeyDTPAPTZXNYKSEV-UHFFFAOYSA-N
XLogP6.90
TPSA123.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.32
LogP ≤ 56.90
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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 155335993) is 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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)CC7)n5)CCC5(CCc7ccccc7C5)C6)N(C)C4)C2)C3)CC1.
What is the InChIKey of 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 DTPAPTZXNYKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75FN10O4/c1-5-53(72)68-24-26-69(27-25-68)54-50-18-22-60(36-52(50)62-57(64-54)74-38-45-13-9-23-66(45)3)20-16-48-43(34-60)12-8-14-47(48)44-32-46(67(4)37-44)39-75-58-63-51-35-59(19-15-41-10-6-7-11-42(41)33-59)21-17-49(51)55(65-58)70-28-30-71(31-29-70)56(73)40(2)61/h5-8,10-12,14,44-46H,1-2,9,13,15-39H2,3-4H3.
What are the key properties of 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 1019.32 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[2'-[[1-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)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 155335993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).