(2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

C27H31F4N7O2 — CID 154970011

About (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

(2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (PubChem CID 154970011) has the molecular formula C27H31F4N7O2 and a molecular weight of 561.58 g/mol. Its IUPAC name is (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

Molecular Properties

• Compound Name: (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
• PubChem CID: 154970011
• Molecular Formula: C27H31F4N7O2
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.25
• IUPAC Name: (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
• SMILES: CN1CCNC(C(F)(F)F)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
• InChI: InChI=1S/C27H31F4N7O2/c1-35-12-8-32-22(27(29,30)31)16-40-21-7-6-17(28)13-18(21)26(39)37-11-3-2-5-20(37)19-14-24-33-23(36-9-4-10-36)15-25(35)38(24)34-19/h6-7,13-15,20,22,32H,2-5,8-12,16H2,1H3/t20-,22?/m0/s1
• InChIKey: VMLBTAQGLPMCIG-AIBWNMTMSA-N
• XLogP: 3.80
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The IUPAC name of (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (CID 154970011) is (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

What is the SMILES notation for (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The canonical SMILES for (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is CN1CCNC(C(F)(F)F)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2.

What is the InChIKey of (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

The InChIKey is VMLBTAQGLPMCIG-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H31F4N7O2/c1-35-12-8-32-22(27(29,30)31)16-40-21-7-6-17(28)13-18(21)26(39)37-11-3-2-5-20(37)19-14-24-33-23(36-9-4-10-36)15-25(35)38(24)34-19/h6-7,13-15,20,22,32H,2-5,8-12,16H2,1H3/t20-,22?/m0/s1.

What are the key properties of (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?

(2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one has a molecular weight of 561.58 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is sourced from PubChem (CID 154970011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).