(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one

C35H36F2N8O3 — CID 166137087

IUPAC(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)[C@@H](CNC(=O)CCOC[C@@]46CC[C@@H](CN5C4)N6)C3)c12
InChIInChI=1S/C35H36F2N8O3/c1-3-24-27(36)5-4-20-12-23(46)13-25(29(20)24)31-30(37)32-26(15-39-31)33-41-34(40-32)44-10-9-43(2)22(17-44)14-38-28(47)7-11-48-19-35-8-6-21(42-35)16-45(33)18-35/h1,4-5,12-13,15,21-22,42,46H,6-11,14,16-19H2,2H3,(H,38,47)/t21-,22-,35+/m0/s1
InChIKeyLOYMWYYUWPUKFM-GOACPNKLSA-N
MW654.72 g/mol
LogP2.78
Rot. Bonds1

About (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one

(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one (PubChem CID 166137087) has the molecular formula C35H36F2N8O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one.

Molecular Properties

Compound Name(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one
PubChem CID166137087
Molecular FormulaC35H36F2N8O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)[C@@H](CNC(=O)CCOC[C@@]46CC[C@@H](CN5C4)N6)C3)c12
InChIInChI=1S/C35H36F2N8O3/c1-3-24-27(36)5-4-20-12-23(46)13-25(29(20)24)31-30(37)32-26(15-39-31)33-41-34(40-32)44-10-9-43(2)22(17-44)14-38-28(47)7-11-48-19-35-8-6-21(42-35)16-45(33)18-35/h1,4-5,12-13,15,21-22,42,46H,6-11,14,16-19H2,2H3,(H,38,47)/t21-,22-,35+/m0/s1
InChIKeyLOYMWYYUWPUKFM-GOACPNKLSA-N
XLogP2.78
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?
The IUPAC name of (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one (CID 166137087) is (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one.
What is the SMILES notation for (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?
The canonical SMILES for (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)[C@@H](CNC(=O)CCOC[C@@]46CC[C@@H](CN5C4)N6)C3)c12.
What is the InChIKey of (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?
The InChIKey is LOYMWYYUWPUKFM-GOACPNKLSA-N. The full InChI is InChI=1S/C35H36F2N8O3/c1-3-24-27(36)5-4-20-12-23(46)13-25(29(20)24)31-30(37)32-26(15-39-31)33-41-34(40-32)44-10-9-43(2)22(17-44)14-38-28(47)7-11-48-19-35-8-6-21(42-35)16-45(33)18-35/h1,4-5,12-13,15,21-22,42,46H,6-11,14,16-19H2,2H3,(H,38,47)/t21-,22-,35+/m0/s1.
What are the key properties of (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?
(4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one has a molecular weight of 654.72 g/mol, XLogP of 2.78, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,15S)-24-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-23-fluoro-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one is sourced from PubChem (CID 166137087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).