ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane

C43H63FN4O3 — CID 172596453

About ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane

ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane (PubChem CID 172596453) has the molecular formula C43H63FN4O3 and a molecular weight of 703.00 g/mol. Its IUPAC name is ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane.

Molecular Properties

• Compound Name: ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane
• PubChem CID: 172596453
• Molecular Formula: C43H63FN4O3
• Molecular Weight: 703.00 g/mol
• Exact Mass: 702.49
• IUPAC Name: ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane
• SMILES: C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OC)nc(N3CCCC(C)(O)C3)c2\1.CC.CCCCC(C)CC
• InChI: InChI=1S/C33H39FN4O3.C8H18.C2H6/c1-8-22-25(34)12-11-20-15-21(39)16-24(27(20)22)26-19(5)29-28(23(9-2)30(26)35-18(3)4)31(37-32(36-29)41-7)38-14-10-13-33(6,40)17-38;1-4-6-7-8(3)5-2;1-2/h9,11-12,15-16,18,39-40H,8,10,13-14,17H2,1-7H3;8H,4-7H2,1-3H3;1-2H3/b23-9-,35-30+
• InChIKey: YVVWLPQUXSRBMV-GEDYMXEYSA-N
• XLogP: 10.84
• TPSA: 91.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.00
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane?

The IUPAC name of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane (CID 172596453) is ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane.

What is the SMILES notation for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane?

The canonical SMILES for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane is C/C=C1C(=N/C(C)C)\C(c2cc(O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OC)nc(N3CCCC(C)(O)C3)c2\1.CC.CCCCC(C)CC.

What is the InChIKey of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane?

The InChIKey is YVVWLPQUXSRBMV-GEDYMXEYSA-N. The full InChI is InChI=1S/C33H39FN4O3.C8H18.C2H6/c1-8-22-25(34)12-11-20-15-21(39)16-24(27(20)22)26-19(5)29-28(23(9-2)30(26)35-18(3)4)31(37-32(36-29)41-7)38-14-10-13-33(6,40)17-38;1-4-6-7-8(3)5-2;1-2/h9,11-12,15-16,18,39-40H,8,10,13-14,17H2,1-7H3;8H,4-7H2,1-3H3;1-2H3/b23-9-,35-30+;;.

What are the key properties of ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane?

ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane has a molecular weight of 703.00 g/mol, XLogP of 10.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(5Z)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-5-ethylidene-2-methoxy-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-3-methylpiperidin-3-ol;3-methylheptane is sourced from PubChem (CID 172596453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).