14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene

C23H27FN6O2 — CID 175851235

IUPAC14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene
SMILESC=C1CCN2CCC[C@]12COc1nc2c3c(ncc(F)c3n1)OCC1C3CCC(CN21)N3
InChIInChI=1S/C23H27FN6O2/c1-13-5-8-29-7-2-6-23(13,29)12-32-22-27-19-15(24)9-25-21-18(19)20(28-22)30-10-14-3-4-16(26-14)17(30)11-31-21/h9,14,16-17,26H,1-8,10-12H2/t14?,16?,17?,23-/m0/s1
InChIKeyBLFTUZYSGRJMMP-CQCOVVSCSA-N
MW438.51 g/mol
LogP2.04
Rot. Bonds3

About 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene

14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene (PubChem CID 175851235) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene.

Molecular Properties

Compound Name14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene
PubChem CID175851235
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene
SMILESC=C1CCN2CCC[C@]12COc1nc2c3c(ncc(F)c3n1)OCC1C3CCC(CN21)N3
InChIInChI=1S/C23H27FN6O2/c1-13-5-8-29-7-2-6-23(13,29)12-32-22-27-19-15(24)9-25-21-18(19)20(28-22)30-10-14-3-4-16(26-14)17(30)11-31-21/h9,14,16-17,26H,1-8,10-12H2/t14?,16?,17?,23-/m0/s1
InChIKeyBLFTUZYSGRJMMP-CQCOVVSCSA-N
XLogP2.04
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene with MolForge

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Related Compounds

5-fluoro-4-[(4S,7R,8R)-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]naphthalen-2-ol
CID 167274676
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-ethynyl-4-[(4S,7R,8R)-14-fluoro-17-[[(2R,8R)-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]naphthalen-2-ol
CID 167274609
(2Z)-2-[(6Z)-5-ethyl-4-fluoro-6-[1-[(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]ethylidene]cyclohexa-2,4-dien-1-ylidene]ethanol
CID 167275480
4-[(4R,7S,8S)-17-[[(3S,8S)-3-(azidomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-fluoro-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]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169315038
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
14-fluoro-17-[[(2R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-9-methyl-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
CID 175851139
[5-ethynyl-6-fluoro-4-[(4R,7S,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]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 171727794
[5-ethynyl-6-fluoro-4-[(4R,7S,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]naphthalen-2-yl] 2-(dimethylamino)acetate
CID 171727893
(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169254746
4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 176790677

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene?
The IUPAC name of 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene (CID 175851235) is 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene.
What is the SMILES notation for 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene?
The canonical SMILES for 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene is C=C1CCN2CCC[C@]12COc1nc2c3c(ncc(F)c3n1)OCC1C3CCC(CN21)N3.
What is the InChIKey of 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene?
The InChIKey is BLFTUZYSGRJMMP-CQCOVVSCSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-5-8-29-7-2-6-23(13,29)12-32-22-27-19-15(24)9-25-21-18(19)20(28-22)30-10-14-3-4-16(26-14)17(30)11-31-21/h9,14,16-17,26H,1-8,10-12H2/t14?,16?,17?,23-/m0/s1.
What are the key properties of 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene?
14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene has a molecular weight of 438.51 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-17-[[(8R)-7-methylidene-2,3,5,6-tetrahydro-1H-pyrrolizin-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-pentaene is sourced from PubChem (CID 175851235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).