methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

C27H27FN2O3 — CID 143674290

IUPACmethyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C27H27FN2O3/c1-25(11-4-3-5-22(25)24(31)32-2)13-14-26-12-10-19-15-23-18(16-27(19,26)33-26)17-29-30(23)21-8-6-20(28)7-9-21/h3-9,11,15,17,22H,10,12-14,16H2,1-2H3/t22?,25?,26-,27?/m1/s1
InChIKeySUGPESSKGIQUQQ-KCBUDPKISA-N
MW446.52 g/mol
LogP4.95
Rot. Bonds5

About methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate

methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 143674290) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID143674290
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Namemethyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C27H27FN2O3/c1-25(11-4-3-5-22(25)24(31)32-2)13-14-26-12-10-19-15-23-18(16-27(19,26)33-26)17-29-30(23)21-8-6-20(28)7-9-21/h3-9,11,15,17,22H,10,12-14,16H2,1-2H3/t22?,25?,26-,27?/m1/s1
InChIKeySUGPESSKGIQUQQ-KCBUDPKISA-N
XLogP4.95
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
CID 143661706
(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide
CID 143674335
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958485
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
CID 70818654
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
CID 59479941

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 143674290) is methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(C)CC[C@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2.
What is the InChIKey of methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SUGPESSKGIQUQQ-KCBUDPKISA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-25(11-4-3-5-22(25)24(31)32-2)13-14-26-12-10-19-15-23-18(16-27(19,26)33-26)17-29-30(23)21-8-6-20(28)7-9-21/h3-9,11,15,17,22H,10,12-14,16H2,1-2H3/t22?,25?,26-,27?/m1/s1.
What are the key properties of methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate?
methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 143674290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).