3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline

C31H33F6N7O3 — CID 170595165

IUPAC3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H33F6N7O3/c1-12-20(31(35,36)37)18(22(33)24(38)21(12)32)25-23(34)26-19-28(42-30(41-26)46-11-16-5-4-15-10-45-8-7-43(15)16)44-9-14-3-6-17(39-14)27(44)13(2)47-29(19)40-25/h13-17,27,39H,3-11,38H2,1-2H3/t13-,14+,15-,16-,17-,27+/m0/s1
InChIKeyBYGATJJKRBSNCQ-NNKWLJPASA-N
MW665.64 g/mol
LogP4.35
Rot. Bonds4

About 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline

3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595165) has the molecular formula C31H33F6N7O3 and a molecular weight of 665.64 g/mol. Its IUPAC name is 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline
PubChem CID170595165
Molecular FormulaC31H33F6N7O3
Molecular Weight665.64 g/mol
Exact Mass665.25
IUPAC Name3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H33F6N7O3/c1-12-20(31(35,36)37)18(22(33)24(38)21(12)32)25-23(34)26-19-28(42-30(41-26)46-11-16-5-4-15-10-45-8-7-43(15)16)44-9-14-3-6-17(39-14)27(44)13(2)47-29(19)40-25/h13-17,27,39H,3-11,38H2,1-2H3/t13-,14+,15-,16-,17-,27+/m0/s1
InChIKeyBYGATJJKRBSNCQ-NNKWLJPASA-N
XLogP4.35
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline (CID 170595165) is 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OC[C@@H]5CC[C@H]6COCCN65)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is BYGATJJKRBSNCQ-NNKWLJPASA-N. The full InChI is InChI=1S/C31H33F6N7O3/c1-12-20(31(35,36)37)18(22(33)24(38)21(12)32)25-23(34)26-19-28(42-30(41-26)46-11-16-5-4-15-10-45-8-7-43(15)16)44-9-14-3-6-17(39-14)27(44)13(2)47-29(19)40-25/h13-17,27,39H,3-11,38H2,1-2H3/t13-,14+,15-,16-,17-,27+/m0/s1.
What are the key properties of 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline?
3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 665.64 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8S,9S)-17-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-14-fluoro-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-pentaen-13-yl]-2,6-difluoro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).