(2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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

C28H36FN7O3 — CID 170617688

IUPAC(2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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)c1OC[C@H](C)N(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-24-21-10-20(23(29)11-25(21)32-31-24)22-12-30-34(6)28(22)39-15-18(5)35(16(2)3)13-26(19)36(33-27)17(4)14-37/h8-12,16-18,37H,7,13-15H2,1-6H3,(H,31,32)/b9-8+/t17-,18-/m0/s1
InChIKeyFHSAQPPNJCVXEJ-XDIYQJDNSA-N
MW537.64 g/mol
LogP4.41
Rot. Bonds5

About (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 170617688) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 CID170617688
Molecular FormulaC28H36FN7O3
Molecular Weight537.64 g/mol
Exact Mass537.29
IUPAC Name(2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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)c1OC[C@H](C)N(C(C)C)C2
InChIInChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-24-21-10-20(23(29)11-25(21)32-31-24)22-12-30-34(6)28(22)39-15-18(5)35(16(2)3)13-26(19)36(33-27)17(4)14-37/h8-12,16-18,37H,7,13-15H2,1-6H3,(H,31,32)/b9-8+/t17-,18-/m0/s1
InChIKeyFHSAQPPNJCVXEJ-XDIYQJDNSA-N
XLogP4.41
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 170617688) is (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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)c1OC[C@H](C)N(C(C)C)C2.
What is the InChIKey of (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 FHSAQPPNJCVXEJ-XDIYQJDNSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-7-38-27-19-8-9-24-21-10-20(23(29)11-25(21)32-31-24)22-12-30-34(6)28(22)39-15-18(5)35(16(2)3)13-26(19)36(33-27)17(4)14-37/h8-12,16-18,37H,7,13-15H2,1-6H3,(H,31,32)/b9-8+/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 537.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9S,17E)-15-ethoxy-24-fluoro-5,9-dimethyl-10-propan-2-yl-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 170617688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).