(4R,7S,8S)-12-chloro-14-fluoro-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

C32H32ClF2N7O2 — CID 164943200

About (4R,7S,8S)-12-chloro-14-fluoro-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-14-fluoro-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 164943200) has the molecular formula C32H32ClF2N7O2 and a molecular weight of 620.10 g/mol. Its IUPAC name is (4R,7S,8S)-12-chloro-14-fluoro-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-14-fluoro-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: 164943200
• Molecular Formula: C32H32ClF2N7O2
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.23
• IUPAC Name: (4R,7S,8S)-12-chloro-14-fluoro-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)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1
• InChI: InChI=1S/C32H32ClF2N7O2/c1-16-10-32(8-3-9-41(32)12-16)15-44-31-38-27-24-29(43-14-21-20-7-5-18(37-20)13-42(21)30(24)39-31)25(33)23(26(27)35)22-19(34)6-4-17-11-36-40(2)28(17)22/h4,6,11,18,20-21,37H,1,3,5,7-10,12-15H2,2H3/t18-,20+,21-,32+/m1/s1
• InChIKey: LMOOOPUGJIQKHJ-SXKNNTNYSA-N
• XLogP: 4.99
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	4.99
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-14-fluoro-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-14-fluoro-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 164943200) is (4R,7S,8S)-12-chloro-14-fluoro-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-14-fluoro-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-14-fluoro-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)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4)C1.

What is the InChIKey of (4R,7S,8S)-12-chloro-14-fluoro-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 LMOOOPUGJIQKHJ-SXKNNTNYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O2/c1-16-10-32(8-3-9-41(32)12-16)15-44-31-38-27-24-29(43-14-21-20-7-5-18(37-20)13-42(21)30(24)39-31)25(33)23(26(27)35)22-19(34)6-4-17-11-36-40(2)28(17)22/h4,6,11,18,20-21,37H,1,3,5,7-10,12-15H2,2H3/t18-,20+,21-,32+/m1/s1.

What are the key properties of (4R,7S,8S)-12-chloro-14-fluoro-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-14-fluoro-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 620.10 g/mol, XLogP of 4.99, 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-14-fluoro-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 164943200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).