2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide

C30H33ClF2N6O4 — CID 176974867

About 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide

2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide (PubChem CID 176974867) has the molecular formula C30H33ClF2N6O4 and a molecular weight of 615.08 g/mol. Its IUPAC name is 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide
• PubChem CID: 176974867
• Molecular Formula: C30H33ClF2N6O4
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide
• SMILES: CC(C(N)=O)N1c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)nc(c23)OC[C@@H]1C
• InChI: InChI=1S/C30H33ClF2N6O4/c1-14-12-42-28-22-25(23(33)24(35-28)19-8-18(40)9-20(31)21(19)16-4-5-16)36-29(37-27(22)39(14)15(2)26(34)41)43-13-30-6-3-7-38(30)11-17(32)10-30/h8-9,14-17,40H,3-7,10-13H2,1-2H3,(H2,34,41)/t14-,15?,17?,30-/m0/s1
• InChIKey: YXIHGOKLAWZPEE-NXHMUEBUSA-N
• XLogP: 4.48
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide?

The IUPAC name of 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide (CID 176974867) is 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide.

What is the SMILES notation for 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide?

The canonical SMILES for 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide is CC(C(N)=O)N1c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)nc(c23)OC[C@@H]1C.

What is the InChIKey of 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide?

The InChIKey is YXIHGOKLAWZPEE-NXHMUEBUSA-N. The full InChI is InChI=1S/C30H33ClF2N6O4/c1-14-12-42-28-22-25(23(33)24(35-28)19-8-18(40)9-20(31)21(19)16-4-5-16)36-29(37-27(22)39(14)15(2)26(34)41)43-13-30-6-3-7-38(30)11-17(32)10-30/h8-9,14-17,40H,3-7,10-13H2,1-2H3,(H2,34,41)/t14-,15?,17?,30-/m0/s1.

What are the key properties of 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide?

2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide has a molecular weight of 615.08 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12S)-7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propanamide is sourced from PubChem (CID 176974867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).