(2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 170447919

IUPAC(2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C26H32FN7O3/c1-6-36-25-17-7-8-22-19-9-18(21(27)10-23(19)30-29-22)20-11-28-33(5)26(20)37-16(3)12-32(4)13-24(17)34(31-25)15(2)14-35/h7-11,15-16,35H,6,12-14H2,1-5H3,(H,29,30)/b8-7+/t15-,16-/m0/s1
InChIKeyDGHCTKJPFRLEHB-HABDOHHLSA-N
MW509.59 g/mol
LogP3.63
Rot. Bonds4

About (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 170447919) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 CID170447919
Molecular FormulaC26H32FN7O3
Molecular Weight509.59 g/mol
Exact Mass509.26
IUPAC Name(2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C26H32FN7O3/c1-6-36-25-17-7-8-22-19-9-18(21(27)10-23(19)30-29-22)20-11-28-33(5)26(20)37-16(3)12-32(4)13-24(17)34(31-25)15(2)14-35/h7-11,15-16,35H,6,12-14H2,1-5H3,(H,29,30)/b8-7+/t15-,16-/m0/s1
InChIKeyDGHCTKJPFRLEHB-HABDOHHLSA-N
XLogP3.63
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 170447919) is (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 CCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (2S)-2-[(8S,17E)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 DGHCTKJPFRLEHB-HABDOHHLSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-6-36-25-17-7-8-22-19-9-18(21(27)10-23(19)30-29-22)20-11-28-33(5)26(20)37-16(3)12-32(4)13-24(17)34(31-25)15(2)14-35/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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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)-15-ethoxy-24-fluoro-5,8,10-trimethyl-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 170447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).