10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

C38H39FN6O4 — CID 176670372

IUPAC10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCN1CCCc2c3c(cccc3nn2C)-c2cccc(c2)OC2CC(C1=O)N(C(=O)c1cnn3c1CCCCCOc1cc(F)ccc1-3)C2
InChIInChI=1S/C38H39FN6O4/c1-42-17-8-14-33-36-28(11-7-12-30(36)41-43(33)2)24-9-6-10-26(19-24)49-27-21-34(38(42)47)44(23-27)37(46)29-22-40-45-31(29)13-4-3-5-18-48-35-20-25(39)15-16-32(35)45/h6-7,9-12,15-16,19-20,22,27,34H,3-5,8,13-14,17-18,21,23H2,1-2H3
InChIKeyOPFFRGQJPAKXHR-UHFFFAOYSA-N
MW662.77 g/mol
LogP5.74
Rot. Bonds1

About 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (PubChem CID 176670372) has the molecular formula C38H39FN6O4 and a molecular weight of 662.77 g/mol. Its IUPAC name is 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

Molecular Properties

Compound Name10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
PubChem CID176670372
Molecular FormulaC38H39FN6O4
Molecular Weight662.77 g/mol
Exact Mass662.30
IUPAC Name10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCN1CCCc2c3c(cccc3nn2C)-c2cccc(c2)OC2CC(C1=O)N(C(=O)c1cnn3c1CCCCCOc1cc(F)ccc1-3)C2
InChIInChI=1S/C38H39FN6O4/c1-42-17-8-14-33-36-28(11-7-12-30(36)41-43(33)2)24-9-6-10-26(19-24)49-27-21-34(38(42)47)44(23-27)37(46)29-22-40-45-31(29)13-4-3-5-18-48-35-20-25(39)15-16-32(35)45/h6-7,9-12,15-16,19-20,22,27,34H,3-5,8,13-14,17-18,21,23H2,1-2H3
InChIKeyOPFFRGQJPAKXHR-UHFFFAOYSA-N
XLogP5.74
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The IUPAC name of 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 176670372) is 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.
What is the SMILES notation for 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The canonical SMILES for 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is CN1CCCc2c3c(cccc3nn2C)-c2cccc(c2)OC2CC(C1=O)N(C(=O)c1cnn3c1CCCCCOc1cc(F)ccc1-3)C2.
What is the InChIKey of 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The InChIKey is OPFFRGQJPAKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O4/c1-42-17-8-14-33-36-28(11-7-12-30(36)41-43(33)2)24-9-6-10-26(19-24)49-27-21-34(38(42)47)44(23-27)37(46)29-22-40-45-31(29)13-4-3-5-18-48-35-20-25(39)15-16-32(35)45/h6-7,9-12,15-16,19-20,22,27,34H,3-5,8,13-14,17-18,21,23H2,1-2H3.
What are the key properties of 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one has a molecular weight of 662.77 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(15-fluoro-12-oxa-2,3-diazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carbonyl)-13,18-dimethyl-7-oxa-10,13,18,19-tetrazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is sourced from PubChem (CID 176670372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).