5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

C33H32F4N6O2 — CID 169315008

IUPAC5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
SMILESOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CC3)c2c(F)c(F)ccc2c1
InChIInChI=1S/C33H32F4N6O2/c34-17-12-33(8-1-9-42(33)13-17)15-45-32-40-30-26-23(6-7-24-22-5-3-18(38-22)14-43(24)31(26)41-32)39-29(28(30)37)20-11-19(44)10-16-2-4-21(35)27(36)25(16)20/h2,4,10-11,17-18,22,24,38,44H,1,3,5-9,12-15H2/t17-,18-,22+,24-,33+/m1/s1
InChIKeyYVTHPEHAGGDTQR-HTVFMPPKSA-N
MW620.65 g/mol
LogP5.18
Rot. Bonds4

About 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 169315008) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
PubChem CID169315008
Molecular FormulaC33H32F4N6O2
Molecular Weight620.65 g/mol
Exact Mass620.25
IUPAC Name5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
SMILESOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CC3)c2c(F)c(F)ccc2c1
InChIInChI=1S/C33H32F4N6O2/c34-17-12-33(8-1-9-42(33)13-17)15-45-32-40-30-26-23(6-7-24-22-5-3-18(38-22)14-43(24)31(26)41-32)39-29(28(30)37)20-11-19(44)10-16-2-4-21(35)27(36)25(16)20/h2,4,10-11,17-18,22,24,38,44H,1,3,5-9,12-15H2/t17-,18-,22+,24-,33+/m1/s1
InChIKeyYVTHPEHAGGDTQR-HTVFMPPKSA-N
XLogP5.18
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?
The IUPAC name of 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (CID 169315008) is 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.
What is the SMILES notation for 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?
The canonical SMILES for 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is Oc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2CC3)c2c(F)c(F)ccc2c1.
What is the InChIKey of 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?
The InChIKey is YVTHPEHAGGDTQR-HTVFMPPKSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c34-17-12-33(8-1-9-42(33)13-17)15-45-32-40-30-26-23(6-7-24-22-5-3-18(38-22)14-43(24)31(26)41-32)39-29(28(30)37)20-11-19(44)10-16-2-4-21(35)27(36)25(16)20/h2,4,10-11,17-18,22,24,38,44H,1,3,5-9,12-15H2/t17-,18-,22+,24-,33+/m1/s1.
What are the key properties of 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?
5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 620.65 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 169315008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).