(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile

C31H27FN4O2 — CID 135131719

IUPAC(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
SMILESC=C/C=C(\C(=C)F)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1C(C)(C)C(=O)[C@@]3(C#N)O[C@H]3[C@@]21C
InChIInChI=1S/C31H27FN4O2/c1-6-9-18(17(2)32)24-21-12-13-23-29(3,4)27(37)31(16-33)28(38-31)30(23,5)25(21)36-26(35-24)20-14-15-34-22-11-8-7-10-19(20)22/h6-11,14-15,23,28H,1-2,12-13H2,3-5H3/b18-9+/t23-,28+,30-,31-/m1/s1
InChIKeyOIQJBWNPRKXAPQ-KAZNHQCKSA-N
MW506.58 g/mol
LogP5.83
Rot. Bonds4

About (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile

(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile (PubChem CID 135131719) has the molecular formula C31H27FN4O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile.

Molecular Properties

Compound Name(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
PubChem CID135131719
Molecular FormulaC31H27FN4O2
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Name(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
SMILESC=C/C=C(\C(=C)F)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1C(C)(C)C(=O)[C@@]3(C#N)O[C@H]3[C@@]21C
InChIInChI=1S/C31H27FN4O2/c1-6-9-18(17(2)32)24-21-12-13-23-29(3,4)27(37)31(16-33)28(38-31)30(23,5)25(21)36-26(35-24)20-14-15-34-22-11-8-7-10-19(20)22/h6-11,14-15,23,28H,1-2,12-13H2,3-5H3/b18-9+/t23-,28+,30-,31-/m1/s1
InChIKeyOIQJBWNPRKXAPQ-KAZNHQCKSA-N
XLogP5.83
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile?
The IUPAC name of (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile (CID 135131719) is (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile.
What is the SMILES notation for (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile?
The canonical SMILES for (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile is C=C/C=C(\C(=C)F)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1C(C)(C)C(=O)[C@@]3(C#N)O[C@H]3[C@@]21C.
What is the InChIKey of (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile?
The InChIKey is OIQJBWNPRKXAPQ-KAZNHQCKSA-N. The full InChI is InChI=1S/C31H27FN4O2/c1-6-9-18(17(2)32)24-21-12-13-23-29(3,4)27(37)31(16-33)28(38-31)30(23,5)25(21)36-26(35-24)20-14-15-34-22-11-8-7-10-19(20)22/h6-11,14-15,23,28H,1-2,12-13H2,3-5H3/b18-9+/t23-,28+,30-,31-/m1/s1.
What are the key properties of (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile?
(1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile has a molecular weight of 506.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S,15S)-6-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-1,11,11-trimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile is sourced from PubChem (CID 135131719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).