4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C14H8FN3OS — CID 11507494

IUPAC4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESNc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C14H8FN3OS/c15-6-1-2-7-9(5-6)10-8(3-4-17-13(10)19)12-11(7)18-14(16)20-12/h1-5H,(H2,16,18)(H,17,19)
InChIKeyMTPPNKAVABLRSI-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.01
Rot. Bonds

About 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11507494) has the molecular formula C14H8FN3OS and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11507494
Molecular FormulaC14H8FN3OS
Molecular Weight285.30 g/mol
Exact Mass285.04
IUPAC Name4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESNc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C14H8FN3OS/c15-6-1-2-7-9(5-6)10-8(3-4-17-13(10)19)12-11(7)18-14(16)20-12/h1-5H,(H2,16,18)(H,17,19)
InChIKeyMTPPNKAVABLRSI-UHFFFAOYSA-N
XLogP3.01
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Related Compounds

12-Amino-7-[3-(dimethylamino)propyl]-11-thia-7,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),2,4,9(16),10(14),12-hexaene-6,8-dione
CID 11279669
12-Amino-3-[3-(dimethylamino)propyl]-11-thia-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 44390695
3-[(2-amino-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)methyl]-N,N-dimethylbenzamide
CID 71541178
2-amino-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274788
2-(benzylamino)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274789
3-(2-Amino-4-fluoro-1,3-benzothiazol-6-YL)-N,N-dimethylbenzamide
CID 72919610
N-benzo[g][1,3]benzothiazol-2-ylbenzamide
CID 744008
4-(dimethylamino)-N-(4,7-dimethylbenzo[d]thiazol-2-yl)benzamide
CID 2150762
2,4-dimethyl-N-(naphtho[2,1-d]thiazol-2-yl)benzamide
CID 3318017
3-fluoro-N-(naphtho[2,1-d]thiazol-2-yl)benzamide
CID 2309183
N-(naphtho[2,1-d]thiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3535303
N-benzo[g][1,3]benzothiazol-2-yl-2,6-difluorobenzamide
CID 4110016

Frequently Asked Questions

What is the IUPAC name of 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11507494) is 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is Nc1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is MTPPNKAVABLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3OS/c15-6-1-2-7-9(5-6)10-8(3-4-17-13(10)19)12-11(7)18-14(16)20-12/h1-5H,(H2,16,18)(H,17,19).
What are the key properties of 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 285.30 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).