[1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol

C26H28F5N7O3 — CID 177041780

About [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol

[1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol (PubChem CID 177041780) has the molecular formula C26H28F5N7O3 and a molecular weight of 581.55 g/mol. Its IUPAC name is [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol
• PubChem CID: 177041780
• Molecular Formula: C26H28F5N7O3
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.22
• IUPAC Name: [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5C(CO)CC5CO)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H28F5N7O3/c1-10-18(26(29,30)31)14(6-15(32)19(10)27)21-20(28)22-17-23(36-25(35-22)38-12(8-39)5-13(38)9-40)37-4-3-33-7-16(37)11(2)41-24(17)34-21/h6,11-13,16,33,39-40H,3-5,7-9,32H2,1-2H3/t11-,12?,13?,16-/m0/s1
• InChIKey: DGCHPMOKYXKFHB-ITDKRANNSA-N
• XLogP: 2.37
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol?

The IUPAC name of [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol (CID 177041780) is [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol.

What is the SMILES notation for [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol?

The canonical SMILES for [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5C(CO)CC5CO)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol?

The InChIKey is DGCHPMOKYXKFHB-ITDKRANNSA-N. The full InChI is InChI=1S/C26H28F5N7O3/c1-10-18(26(29,30)31)14(6-15(32)19(10)27)21-20(28)22-17-23(36-25(35-22)38-12(8-39)5-13(38)9-40)37-4-3-33-7-16(37)11(2)41-24(17)34-21/h6,11-13,16,33,39-40H,3-5,7-9,32H2,1-2H3/t11-,12?,13?,16-/m0/s1.

What are the key properties of [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol?

[1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol has a molecular weight of 581.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7S,8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-4-(hydroxymethyl)azetidin-2-yl]methanol is sourced from PubChem (CID 177041780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).