7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H21FN6O2S — CID 91097330

IUPAC7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCCNC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C26H21FN6O2S/c1-2-9-28-24(34)22-21-20-23(29-14-30-25(20)36-22)33(26(35)31-21)18-6-7-19-16(12-18)8-10-32(19)13-15-4-3-5-17(27)11-15/h3-8,10-12,14H,2,9,13H2,1H3,(H,28,34)(H,31,35)
InChIKeyRFNOOXQYLHZDMF-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.66
Rot. Bonds6

About 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 91097330) has the molecular formula C26H21FN6O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID91097330
Molecular FormulaC26H21FN6O2S
Molecular Weight500.56 g/mol
Exact Mass500.14
IUPAC Name7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCCCNC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C26H21FN6O2S/c1-2-9-28-24(34)22-21-20-23(29-14-30-25(20)36-22)33(26(35)31-21)18-6-7-19-16(12-18)8-10-32(19)13-15-4-3-5-17(27)11-15/h3-8,10-12,14H,2,9,13H2,1H3,(H,28,34)(H,31,35)
InChIKeyRFNOOXQYLHZDMF-UHFFFAOYSA-N
XLogP5.66
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
6-(4-fluorophenyl)sulfanyl-2-(1H-indol-5-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 70895719
13-(2-Methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580945
7-(3-ethynylphenyl)-6-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808591
7-(3-chloro-4-fluorophenyl)-6-oxo-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 57808688
US20230303553, Example 47
CID 169073897
US20230303553, Example 18
CID 169073902
N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 66762900
N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 66768120
5-(1-Benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 660805
3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
CID 118710469
4-(1H-Indol-5-ylamino)-thieno[3,2-d]pyrimidine-6-carboxylic acid propylamide
CID 44317156

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 91097330) is 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCCNC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is RFNOOXQYLHZDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2S/c1-2-9-28-24(34)22-21-20-23(29-14-30-25(20)36-22)33(26(35)31-21)18-6-7-19-16(12-18)8-10-32(19)13-15-4-3-5-17(27)11-15/h3-8,10-12,14H,2,9,13H2,1H3,(H,28,34)(H,31,35).
What are the key properties of 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-6-oxo-N-propyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 91097330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).