16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

C25H23NOS — CID 3558473

IUPAC16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESC1=CC2c3ccc4ccccc4c3NC(c3ccc(OC4CSC4)cc3)C2C1
InChIInChI=1S/C25H23NOS/c1-2-5-20-16(4-1)10-13-23-21-6-3-7-22(21)24(26-25(20)23)17-8-11-18(12-9-17)27-19-14-28-15-19/h1-6,8-13,19,21-22,24,26H,7,14-15H2
InChIKeyNABCRLYCYNWQGM-UHFFFAOYSA-N
MW385.53 g/mol
LogP6.16
Rot. Bonds3

About 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (PubChem CID 3558473) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.

Molecular Properties

Compound Name16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
PubChem CID3558473
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC Name16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESC1=CC2c3ccc4ccccc4c3NC(c3ccc(OC4CSC4)cc3)C2C1
InChIInChI=1S/C25H23NOS/c1-2-5-20-16(4-1)10-13-23-21-6-3-7-22(21)24(26-25(20)23)17-8-11-18(12-9-17)27-19-14-28-15-19/h1-6,8-13,19,21-22,24,26H,7,14-15H2
InChIKeyNABCRLYCYNWQGM-UHFFFAOYSA-N
XLogP6.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bS)-6-chloro-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969671
16-(4-ethoxyphenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 17242147
(11R,15R,16R)-16-(3-fluorophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 126159831
methyl 4-[(11R,15R,16R)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaen-16-yl]benzoate
CID 7366829
4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4683948
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900891
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339200
(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126008058
(3aS,4R,9bR)-6-chloro-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11923319

Frequently Asked Questions

What is the IUPAC name of 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The IUPAC name of 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (CID 3558473) is 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.
What is the SMILES notation for 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The canonical SMILES for 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is C1=CC2c3ccc4ccccc4c3NC(c3ccc(OC4CSC4)cc3)C2C1.
What is the InChIKey of 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The InChIKey is NABCRLYCYNWQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NOS/c1-2-5-20-16(4-1)10-13-23-21-6-3-7-22(21)24(26-25(20)23)17-8-11-18(12-9-17)27-19-14-28-15-19/h1-6,8-13,19,21-22,24,26H,7,14-15H2.
What are the key properties of 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene has a molecular weight of 385.53 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(thietan-3-yloxy)phenyl]-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is sourced from PubChem (CID 3558473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).