(2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol

C26H32FN7O3 — CID 170618360

About (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol

(2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol (PubChem CID 170618360) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol
• PubChem CID: 170618360
• Molecular Formula: C26H32FN7O3
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol
• SMILES: CCN1Cc2c(c(OC)nn2[C@@H](C)CO)/C=C/c2n[nH]c3cc(F)c(cc23)-c2cnn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C26H32FN7O3/c1-6-33-12-16(3)37-26-20(11-28-32(26)4)18-9-19-22(29-30-23(19)10-21(18)27)8-7-17-24(13-33)34(15(2)14-35)31-25(17)36-5/h7-11,15-16,35H,6,12-14H2,1-5H3,(H,29,30)/b8-7+/t15-,16-/m0/s1
• InChIKey: QCQMVRFIWFPDQV-HABDOHHLSA-N
• XLogP: 3.63
• TPSA: 106.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol (CID 170618360) is (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol is CCN1Cc2c(c(OC)nn2[C@@H](C)CO)/C=C/c2n[nH]c3cc(F)c(cc23)-c2cnn(C)c2O[C@@H](C)C1.

What is the InChIKey of (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

The InChIKey is QCQMVRFIWFPDQV-HABDOHHLSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-6-33-12-16(3)37-26-20(11-28-32(26)4)18-9-19-22(29-30-23(19)10-21(18)27)8-7-17-24(13-33)34(15(2)14-35)31-25(17)36-5/h7-11,15-16,35H,6,12-14H2,1-5H3,(H,29,30)/b8-7+/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol?

(2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol has a molecular weight of 509.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,17E)-10-ethyl-24-fluoro-15-methoxy-5,8-dimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-13-yl]propan-1-ol is sourced from PubChem (CID 170618360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).