3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C40H41F2N7O5 — CID 171525517

About 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 171525517) has the molecular formula C40H41F2N7O5 and a molecular weight of 737.81 g/mol. Its IUPAC name is 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 171525517
• Molecular Formula: C40H41F2N7O5
• Molecular Weight: 737.81 g/mol
• Exact Mass: 737.31
• IUPAC Name: 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N(C(C)c3cccnc3N)C[C@H](C)O4)c12
• InChI: InChI=1S/C40H41F2N7O5/c1-5-27-30(41)9-8-25-17-26(53-22-50-4)18-29(31(25)27)34-33(42)35-32-37(47-39(46-35)52-21-40(10-11-40)20-48-13-15-51-16-14-48)49(19-23(2)54-38(32)45-34)24(3)28-7-6-12-44-36(28)43/h1,6-9,12,17-18,23-24H,10-11,13-16,19-22H2,2-4H3,(H2,43,44)/t23-,24?/m0/s1
• InChIKey: AVYWLCDJQOTNOX-UXMRNZNESA-N
• XLogP: 5.90
• TPSA: 130.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 171525517) is 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3F)N(C(C)c3cccnc3N)C[C@H](C)O4)c12.

What is the InChIKey of 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is AVYWLCDJQOTNOX-UXMRNZNESA-N. The full InChI is InChI=1S/C40H41F2N7O5/c1-5-27-30(41)9-8-25-17-26(53-22-50-4)18-29(31(25)27)34-33(42)35-32-37(47-39(46-35)52-21-40(10-11-40)20-48-13-15-51-16-14-48)49(19-23(2)54-38(32)45-34)24(3)28-7-6-12-44-36(28)43/h1,6-9,12,17-18,23-24H,10-11,13-16,19-22H2,2-4H3,(H2,43,44)/t23-,24?/m0/s1.

What are the key properties of 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 737.81 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(11S)-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-6-fluoro-11-methyl-3-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171525517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).