1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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

C39H46F3N7O5 — CID 156546437

About 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 156546437) has the molecular formula C39H46F3N7O5 and a molecular weight of 749.83 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 Name: 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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: 156546437
• Molecular Formula: C39H46F3N7O5
• Molecular Weight: 749.83 g/mol
• Exact Mass: 749.35
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4COCCN4CCOC)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C39H46F3N7O5/c1-4-31(50)49-21-38(22-49)9-11-48(12-10-38)36-28-17-27(25-6-7-25)33(32-24(2)5-8-30-29(32)18-43-46-30)35(54-23-39(40,41)42)34(28)44-37(45-36)53-20-26-19-52-16-14-47(26)13-15-51-3/h4-5,8,17-18,25-26H,1,6-7,9-16,19-23H2,2-3H3,(H,43,46)/t26-/m0/s1
• InChIKey: OVAOEVNDWICAKN-SANMLTNESA-N
• XLogP: 5.64
• TPSA: 118.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 156546437) is 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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(OC[C@@H]4COCCN4CCOC)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 OVAOEVNDWICAKN-SANMLTNESA-N. The full InChI is InChI=1S/C39H46F3N7O5/c1-4-31(50)49-21-38(22-49)9-11-48(12-10-38)36-28-17-27(25-6-7-25)33(32-24(2)5-8-30-29(32)18-43-46-30)35(54-23-39(40,41)42)34(28)44-37(45-36)53-20-26-19-52-16-14-47(26)13-15-51-3/h4-5,8,17-18,25-26H,1,6-7,9-16,19-23H2,2-3H3,(H,43,46)/t26-/m0/s1.

What are the key properties of 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 749.83 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-[[(3S)-4-(2-methoxyethyl)morpholin-3-yl]methoxy]-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 156546437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).