1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C41H47F3N8O2 — CID 156546219

IUPAC1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CC[C@H](N5C6CCC5CC6)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C41H47F3N8O2/c1-3-33(53)51-21-40(22-51)13-16-49(17-14-40)38-30-18-29(25-5-6-25)35(34-24(2)4-11-32-31(34)19-45-48-32)37(54-23-41(42,43)44)36(30)46-39(47-38)50-15-12-28(20-50)52-26-7-8-27(52)10-9-26/h3-4,11,18-19,25-28H,1,5-10,12-17,20-23H2,2H3,(H,45,48)/t26?,27?,28-/m0/s1
InChIKeyWXBJEQYAYAOYIT-LADMEODRSA-N
MW740.88 g/mol
LogP7.12
Rot. Bonds8

About 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546219) has the molecular formula C41H47F3N8O2 and a molecular weight of 740.88 g/mol. Its IUPAC name is 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID156546219
Molecular FormulaC41H47F3N8O2
Molecular Weight740.88 g/mol
Exact Mass740.38
IUPAC Name1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc(N4CC[C@H](N5C6CCC5CC6)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
InChIInChI=1S/C41H47F3N8O2/c1-3-33(53)51-21-40(22-51)13-16-49(17-14-40)38-30-18-29(25-5-6-25)35(34-24(2)4-11-32-31(34)19-45-48-32)37(54-23-41(42,43)44)36(30)46-39(47-38)50-15-12-28(20-50)52-26-7-8-27(52)10-9-26/h3-4,11,18-19,25-28H,1,5-10,12-17,20-23H2,2H3,(H,45,48)/t26?,27?,28-/m0/s1
InChIKeyWXBJEQYAYAOYIT-LADMEODRSA-N
XLogP7.12
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546219) is 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CC[C@H](N5C6CCC5CC6)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.
What is the InChIKey of 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is WXBJEQYAYAOYIT-LADMEODRSA-N. The full InChI is InChI=1S/C41H47F3N8O2/c1-3-33(53)51-21-40(22-51)13-16-49(17-14-40)38-30-18-29(25-5-6-25)35(34-24(2)4-11-32-31(34)19-45-48-32)37(54-23-41(42,43)44)36(30)46-39(47-38)50-15-12-28(20-50)52-26-7-8-27(52)10-9-26/h3-4,11,18-19,25-28H,1,5-10,12-17,20-23H2,2H3,(H,45,48)/t26?,27?,28-/m0/s1.
What are the key properties of 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 740.88 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-[(3S)-3-(7-azabicyclo[2.2.1]heptan-7-yl)pyrrolidin-1-yl]-6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156546219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).