4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H41F2N5O4 — CID 174038839

About 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174038839) has the molecular formula C38H41F2N5O4 and a molecular weight of 669.77 g/mol. Its IUPAC name is 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174038839
• Molecular Formula: C38H41F2N5O4
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.31
• IUPAC Name: 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3CC)N3C[C@@H](CC)NC[C@H]3CO4)c12
• InChI: InChI=1S/C38H41F2N5O4/c1-4-23-18-45-24(17-41-23)19-48-35-32-34(42-37(43-36(32)45)49-21-38(9-10-38)20-44-11-13-47-14-12-44)27(6-3)31(33(35)40)28-16-25(46)15-22-7-8-29(39)26(5-2)30(22)28/h2,7-8,15-16,23-24,41,46H,4,6,9-14,17-21H2,1,3H3/t23-,24+/m1/s1
• InChIKey: CTSWWFSJKHHAGM-RPWUZVMVSA-N
• XLogP: 5.42
• TPSA: 92.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174038839) is 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OCC6(CN7CCOCC7)CC6)nc5c3CC)N3C[C@@H](CC)NC[C@H]3CO4)c12.

What is the InChIKey of 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is CTSWWFSJKHHAGM-RPWUZVMVSA-N. The full InChI is InChI=1S/C38H41F2N5O4/c1-4-23-18-45-24(17-41-23)19-48-35-32-34(42-37(43-36(32)45)49-21-38(9-10-38)20-44-11-13-47-14-12-44)27(6-3)31(33(35)40)28-16-25(46)15-22-7-8-29(39)26(5-2)30(22)28/h2,7-8,15-16,23-24,41,46H,4,6,9-14,17-21H2,1,3H3/t23-,24+/m1/s1.

What are the key properties of 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 669.77 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S)-4,13-diethyl-11-fluoro-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174038839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).