1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol

C39H47F2N5O3 — CID 172596132

About 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol

1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol (PubChem CID 172596132) has the molecular formula C39H47F2N5O3 and a molecular weight of 671.83 g/mol. Its IUPAC name is 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol
• PubChem CID: 172596132
• Molecular Formula: C39H47F2N5O3
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.36
• IUPAC Name: 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC3(CN4CCCC4)CC3)nc(N3CCCC(O)C3)c2\1
• InChI: InChI=1S/C39H47F2N5O3/c1-5-27-30(40)12-11-24-18-26(48)19-29(31(24)27)32-34(41)36-33(28(6-2)35(32)42-23(3)4)37(46-17-9-10-25(47)20-46)44-38(43-36)49-22-39(13-14-39)21-45-15-7-8-16-45/h6,11-12,18-19,23,25,47-48H,5,7-10,13-17,20-22H2,1-4H3/b28-6-,42-35+
• InChIKey: WCBFUVOTBYAGMD-PMSBYFTMSA-N
• XLogP: 7.36
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol?

The IUPAC name of 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol (CID 172596132) is 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol.

What is the SMILES notation for 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol?

The canonical SMILES for 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(F)c2nc(OCC3(CN4CCCC4)CC3)nc(N3CCCC(O)C3)c2\1.

What is the InChIKey of 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol?

The InChIKey is WCBFUVOTBYAGMD-PMSBYFTMSA-N. The full InChI is InChI=1S/C39H47F2N5O3/c1-5-27-30(40)12-11-24-18-26(48)19-29(31(24)27)32-34(41)36-33(28(6-2)35(32)42-23(3)4)37(46-17-9-10-25(47)20-46)44-38(43-36)49-22-39(13-14-39)21-45-15-7-8-16-45/h6,11-12,18-19,23,25,47-48H,5,7-10,13-17,20-22H2,1-4H3/b28-6-,42-35+.

What are the key properties of 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol?

1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol has a molecular weight of 671.83 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-8-fluoro-6-propan-2-ylimino-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 172596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).