1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea

C21H16FN3OS — CID 121082272

IUPAC1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
SMILESO=C(NCc1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C21H16FN3OS/c22-15-8-4-12(5-9-15)11-23-20(26)25-21-24-19-16-3-1-2-13-6-7-14(18(13)16)10-17(19)27-21/h1-5,8-10H,6-7,11H2,(H2,23,24,25,26)
InChIKeyYZQWZTDPMYIMCC-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.01
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea

1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea (PubChem CID 121082272) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
PubChem CID121082272
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
SMILESO=C(NCc1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C21H16FN3OS/c22-15-8-4-12(5-9-15)11-23-20(26)25-21-24-19-16-3-1-2-13-6-7-14(18(13)16)10-17(19)27-21/h1-5,8-10H,6-7,11H2,(H2,23,24,25,26)
InChIKeyYZQWZTDPMYIMCC-UHFFFAOYSA-N
XLogP5.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea with MolForge

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Related Compounds

N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)furan-2-carboxamide
CID 3641742
1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121080546
2-(5-chlorothiophen-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)acetamide
CID 41340489
3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4098299
2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
CID 4524436
2-(benzenesulfonamido)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 121040698
4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
CID 41319585
1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16828255
1-(4-methylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-3-carboxamide
CID 16829186
1-[(4-fluorophenyl)methyl]-3-(5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 90531014
2-(4-fluorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2640845
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082419

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea (CID 121082272) is 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea is O=C(NCc1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The InChIKey is YZQWZTDPMYIMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-15-8-4-12(5-9-15)11-23-20(26)25-21-24-19-16-3-1-2-13-6-7-14(18(13)16)10-17(19)27-21/h1-5,8-10H,6-7,11H2,(H2,23,24,25,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea has a molecular weight of 377.44 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea is sourced from PubChem (CID 121082272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).