(2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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

C27H34FN7O3 — CID 170447920

IUPAC(2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(CC)C2
InChIInChI=1S/C27H34FN7O3/c1-6-34-13-17(4)38-27-21(12-29-33(27)5)19-10-20-23(30-31-24(20)11-22(19)28)9-8-18-25(14-34)35(16(3)15-36)32-26(18)37-7-2/h8-12,16-17,36H,6-7,13-15H2,1-5H3,(H,30,31)/b9-8+/t16-,17-/m0/s1
InChIKeyHUJHJBVWQGSSLW-AFYXXPPBSA-N
MW523.61 g/mol
LogP4.02
Rot. Bonds5

About (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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 170447920) has the molecular formula C27H34FN7O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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 CID170447920
Molecular FormulaC27H34FN7O3
Molecular Weight523.61 g/mol
Exact Mass523.27
IUPAC Name(2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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
SMILESCCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(CC)C2
InChIInChI=1S/C27H34FN7O3/c1-6-34-13-17(4)38-27-21(12-29-33(27)5)19-10-20-23(30-31-24(20)11-22(19)28)9-8-18-25(14-34)35(16(3)15-36)32-26(18)37-7-2/h8-12,16-17,36H,6-7,13-15H2,1-5H3,(H,30,31)/b9-8+/t16-,17-/m0/s1
InChIKeyHUJHJBVWQGSSLW-AFYXXPPBSA-N
XLogP4.02
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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US20250353864, Example 229
CID 170617763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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 170447920) is (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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 CCOc1nn([C@@H](C)CO)c2c1/C=C/c1n[nH]c3cc(F)c(cc13)-c1cnn(C)c1O[C@@H](C)CN(CC)C2.
What is the InChIKey of (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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 HUJHJBVWQGSSLW-AFYXXPPBSA-N. The full InChI is InChI=1S/C27H34FN7O3/c1-6-34-13-17(4)38-27-21(12-29-33(27)5)19-10-20-23(30-31-24(20)11-22(19)28)9-8-18-25(14-34)35(16(3)15-36)32-26(18)37-7-2/h8-12,16-17,36H,6-7,13-15H2,1-5H3,(H,30,31)/b9-8+/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(8S,17E)-15-ethoxy-10-ethyl-24-fluoro-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)-15-ethoxy-10-ethyl-24-fluoro-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 523.61 g/mol, XLogP of 4.02, 5 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-10-ethyl-24-fluoro-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 170447920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).