(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

C23H32FN5O — CID 176778545

IUPAC(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
SMILESCC(C)(C)c1nc2c3c(nc(C(C)(C)C)c(F)c3n1)OCCC1[C@H]3CC[C@@H](CN21)N3
InChIInChI=1S/C23H32FN5O/c1-22(2,3)18-16(24)17-15-19(28-21(26-17)23(4,5)6)29-11-12-7-8-13(25-12)14(29)9-10-30-20(15)27-18/h12-14,25H,7-11H2,1-6H3/t12-,13+,14?/m0/s1
InChIKeyFNGYOFPXYYYRRE-WLDKUNSKSA-N
MW413.54 g/mol
LogP3.85
Rot. Bonds

About (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (PubChem CID 176778545) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

Molecular Properties

Compound Name(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
PubChem CID176778545
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
SMILESCC(C)(C)c1nc2c3c(nc(C(C)(C)C)c(F)c3n1)OCCC1[C@H]3CC[C@@H](CN21)N3
InChIInChI=1S/C23H32FN5O/c1-22(2,3)18-16(24)17-15-19(28-21(26-17)23(4,5)6)29-11-12-7-8-13(25-12)14(29)9-10-30-20(15)27-18/h12-14,25H,7-11H2,1-6H3/t12-,13+,14?/m0/s1
InChIKeyFNGYOFPXYYYRRE-WLDKUNSKSA-N
XLogP3.85
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[(4R,7S,8R)-18-[[1-(difluoromethyl)cyclobutyl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
CID 176865855
3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
CID 176865909
3-chloro-5-[(4R,7S,8R)-18-[[3-(difluoromethyl)oxetan-3-yl]methoxy]-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
CID 176865863
3-chloro-5-[(4R,7S,8R)-15-fluoro-18-[[1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]-4-(trifluoromethyl)aniline
CID 176865878
(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
CID 170376606
5-ethynyl-6-fluoro-4-[(4R,7S)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaen-14-yl]naphthalen-2-ol
CID 170378233
(4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 170423444
(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxamide
CID 171853631
3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol
CID 167274709
3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-(trifluoromethyl)phenol
CID 167274715
5-ethyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
CID 171472004
5-(1-chloroethenyl)-4-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methylnaphthalen-2-ol
CID 169315203

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The IUPAC name of (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (CID 176778545) is (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.
What is the SMILES notation for (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The canonical SMILES for (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is CC(C)(C)c1nc2c3c(nc(C(C)(C)C)c(F)c3n1)OCCC1[C@H]3CC[C@@H](CN21)N3.
What is the InChIKey of (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The InChIKey is FNGYOFPXYYYRRE-WLDKUNSKSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-22(2,3)18-16(24)17-15-19(28-21(26-17)23(4,5)6)29-11-12-7-8-13(25-12)14(29)9-10-30-20(15)27-18/h12-14,25H,7-11H2,1-6H3/t12-,13+,14?/m0/s1.
What are the key properties of (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
(4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene has a molecular weight of 413.54 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-14,18-ditert-butyl-15-fluoro-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is sourced from PubChem (CID 176778545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).