7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine

C32H37F2N7O2 — CID 170677462

About 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine

7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 170677462) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

• Compound Name: 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine
• PubChem CID: 170677462
• Molecular Formula: C32H37F2N7O2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.30
• IUPAC Name: 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine
• SMILES: C[C@@H]1Oc2nc(-c3cc(N)cc4c3CCC4)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
• InChI: InChI=1S/C32H37F2N7O2/c1-16-28-23-7-6-20(36-23)14-41(28)29-24-27(38-31(39-29)42-15-32-8-3-9-40(32)13-18(33)12-32)25(34)26(37-30(24)43-16)22-11-19(35)10-17-4-2-5-21(17)22/h10-11,16,18,20,23,28,36H,2-9,12-15,35H2,1H3/t16-,18+,20+,23-,28+,32-/m0/s1
• InChIKey: RPTWIVSJMHMKMT-DNLDLEHVSA-N
• XLogP: 3.95
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine?

The IUPAC name of 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine (CID 170677462) is 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine.

What is the SMILES notation for 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine?

The canonical SMILES for 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine is C[C@@H]1Oc2nc(-c3cc(N)cc4c3CCC4)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.

What is the InChIKey of 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine?

The InChIKey is RPTWIVSJMHMKMT-DNLDLEHVSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-16-28-23-7-6-20(36-23)14-41(28)29-24-27(38-31(39-29)42-15-32-8-3-9-40(32)13-18(33)12-32)25(34)26(37-30(24)43-16)22-11-19(35)10-17-4-2-5-21(17)22/h10-11,16,18,20,23,28,36H,2-9,12-15,35H2,1H3/t16-,18+,20+,23-,28+,32-/m0/s1.

What are the key properties of 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine?

7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 589.69 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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-pentaen-13-yl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 170677462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).