(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

C31H30F5N7O2 — CID 164943249

IUPAC(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESCn1ncc2ccc(F)c(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c21
InChIInChI=1S/C31H30F5N7O2/c1-41-26-15(9-37-41)3-5-17(32)20(26)21-23(33)25-22-27(24(21)34)44-11-19-18-6-4-16(38-18)10-43(19)28(22)40-29(39-25)45-14-30-7-2-8-42(30)13-31(35,36)12-30/h3,5,9,16,18-19,38H,2,4,6-8,10-14H2,1H3/t16-,18+,19-,30+/m1/s1
InChIKeyFTMXLBNUFGWGPM-FMRICADBSA-N
MW627.62 g/mol
LogP4.55
Rot. Bonds4

About (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (PubChem CID 164943249) has the molecular formula C31H30F5N7O2 and a molecular weight of 627.62 g/mol. Its IUPAC name is (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
PubChem CID164943249
Molecular FormulaC31H30F5N7O2
Molecular Weight627.62 g/mol
Exact Mass627.24
IUPAC Name(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESCn1ncc2ccc(F)c(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c21
InChIInChI=1S/C31H30F5N7O2/c1-41-26-15(9-37-41)3-5-17(32)20(26)21-23(33)25-22-27(24(21)34)44-11-19-18-6-4-16(38-18)10-43(19)28(22)40-29(39-25)45-14-30-7-2-8-42(30)13-31(35,36)12-30/h3,5,9,16,18-19,38H,2,4,6-8,10-14H2,1H3/t16-,18+,19-,30+/m1/s1
InChIKeyFTMXLBNUFGWGPM-FMRICADBSA-N
XLogP4.55
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The IUPAC name of (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (CID 164943249) is (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is Cn1ncc2ccc(F)c(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c21.
What is the InChIKey of (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The InChIKey is FTMXLBNUFGWGPM-FMRICADBSA-N. The full InChI is InChI=1S/C31H30F5N7O2/c1-41-26-15(9-37-41)3-5-17(32)20(26)21-23(33)25-22-27(24(21)34)44-11-19-18-6-4-16(38-18)10-43(19)28(22)40-29(39-25)45-14-30-7-2-8-42(30)13-31(35,36)12-30/h3,5,9,16,18-19,38H,2,4,6-8,10-14H2,1H3/t16-,18+,19-,30+/m1/s1.
What are the key properties of (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
(4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene has a molecular weight of 627.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S)-17-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-13-(6-fluoro-1-methylindazol-7-yl)-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 164943249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).