cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol

C42H53F2N5O7 — CID 172596152

About cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol

cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol (PubChem CID 172596152) has the molecular formula C42H53F2N5O7 and a molecular weight of 777.91 g/mol. Its IUPAC name is cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol.

Molecular Properties

• Compound Name: cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol
• PubChem CID: 172596152
• Molecular Formula: C42H53F2N5O7
• Molecular Weight: 777.91 g/mol
• Exact Mass: 777.39
• IUPAC Name: cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC3(CN(CO)C(O)(O)C4CCC4)CC3)nc(N3CCOCC(C)(O)C3)c2\1
• InChI: InChI=1S/C42H53F2N5O7/c1-6-28-31(43)12-11-25-17-27(51)18-30(32(25)28)33-35(44)37-34(29(7-2)36(33)45-24(3)4)38(48-15-16-55-21-40(5,52)19-48)47-39(46-37)56-22-41(13-14-41)20-49(23-50)42(53,54)26-9-8-10-26/h7,11-12,17-18,24,26,50-54H,6,8-10,13-16,19-23H2,1-5H3/b29-7-,45-36+
• InChIKey: KCPMMHBLBDXJFA-BFELDSRRSA-N
• XLogP: 5.58
• TPSA: 164.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.91
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol?

The IUPAC name of cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol (CID 172596152) is cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol.

What is the SMILES notation for cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol?

The canonical SMILES for cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC3(CN(CO)C(O)(O)C4CCC4)CC3)nc(N3CCOCC(C)(O)C3)c2\1.

What is the InChIKey of cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol?

The InChIKey is KCPMMHBLBDXJFA-BFELDSRRSA-N. The full InChI is InChI=1S/C42H53F2N5O7/c1-6-28-31(43)12-11-25-17-27(51)18-30(32(25)28)33-35(44)37-34(29(7-2)36(33)45-24(3)4)38(48-15-16-55-21-40(5,52)19-48)47-39(46-37)56-22-41(13-14-41)20-49(23-50)42(53,54)26-9-8-10-26/h7,11-12,17-18,24,26,50-54H,6,8-10,13-16,19-23H2,1-5H3/b29-7-,45-36+.

What are the key properties of cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol?

cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol has a molecular weight of 777.91 g/mol, XLogP of 5.58, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[[1-[[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)-6-propan-2-yliminoquinazolin-2-yl]oxymethyl]cyclopropyl]methyl-(hydroxymethyl)amino]methanediol is sourced from PubChem (CID 172596152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).