(4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene

C32H33ClFN7O2 — CID 164943320

About (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene

(4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene (PubChem CID 164943320) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene
• PubChem CID: 164943320
• Molecular Formula: C32H33ClFN7O2
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.24
• IUPAC Name: (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5c(F)ccc6cnn(C)c56)cc4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
• InChI: InChI=1S/C32H33ClFN7O2/c1-17-11-32(8-3-9-40(32)13-17)16-43-31-37-23-10-20(25-21(34)6-4-18-12-35-39(2)28(18)25)27(33)29-26(23)30(38-31)41-14-19-5-7-22(36-19)24(41)15-42-29/h4,6,10,12,19,22,24,36H,1,3,5,7-9,11,13-16H2,2H3/t19-,22+,24-,32+/m1/s1
• InChIKey: KALOTCMNEWGZKZ-LNRNQGNVSA-N
• XLogP: 4.85
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene?

The IUPAC name of (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene (CID 164943320) is (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene.

What is the SMILES notation for (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene?

The canonical SMILES for (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene is C=C1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5c(F)ccc6cnn(C)c56)cc4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1.

What is the InChIKey of (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene?

The InChIKey is KALOTCMNEWGZKZ-LNRNQGNVSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-17-11-32(8-3-9-40(32)13-17)16-43-31-37-23-10-20(25-21(34)6-4-18-12-35-39(2)28(18)25)27(33)29-26(23)30(38-31)41-14-19-5-7-22(36-19)24(41)15-42-29/h4,6,10,12,19,22,24,36H,1,3,5,7-9,11,13-16H2,2H3/t19-,22+,24-,32+/m1/s1.

What are the key properties of (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene?

(4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene has a molecular weight of 602.11 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S)-12-chloro-13-(6-fluoro-1-methylindazol-7-yl)-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-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-pentaene is sourced from PubChem (CID 164943320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).