1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C32H35ClFN7O2 — CID 146642464

IUPAC1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1C
InChIInChI=1S/C32H35ClFN7O2/c1-5-25(42)41-17-32(19(41)3)10-12-40(16-32)30-21-13-23(33)27(26-18(2)8-9-24-22(26)14-35-38-24)28(34)29(21)36-31(37-30)43-15-20-7-6-11-39(20)4/h5,8-9,13-14,19-20H,1,6-7,10-12,15-17H2,2-4H3,(H,35,38)/t19?,20-,32?/m0/s1
InChIKeyZYNFHUJKSVOTOU-SWQGMTPVSA-N
MW604.13 g/mol
LogP5.36
Rot. Bonds6

About 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 146642464) has the molecular formula C32H35ClFN7O2 and a molecular weight of 604.13 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID146642464
Molecular FormulaC32H35ClFN7O2
Molecular Weight604.13 g/mol
Exact Mass603.25
IUPAC Name1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1C
InChIInChI=1S/C32H35ClFN7O2/c1-5-25(42)41-17-32(19(41)3)10-12-40(16-32)30-21-13-23(33)27(26-18(2)8-9-24-22(26)14-35-38-24)28(34)29(21)36-31(37-30)43-15-20-7-6-11-39(20)4/h5,8-9,13-14,19-20H,1,6-7,10-12,15-17H2,2-4H3,(H,35,38)/t19?,20-,32?/m0/s1
InChIKeyZYNFHUJKSVOTOU-SWQGMTPVSA-N
XLogP5.36
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 146642464) is 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)C2)C1C.
What is the InChIKey of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is ZYNFHUJKSVOTOU-SWQGMTPVSA-N. The full InChI is InChI=1S/C32H35ClFN7O2/c1-5-25(42)41-17-32(19(41)3)10-12-40(16-32)30-21-13-23(33)27(26-18(2)8-9-24-22(26)14-35-38-24)28(34)29(21)36-31(37-30)43-15-20-7-6-11-39(20)4/h5,8-9,13-14,19-20H,1,6-7,10-12,15-17H2,2-4H3,(H,35,38)/t19?,20-,32?/m0/s1.
What are the key properties of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 604.13 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methyl-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146642464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).