15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine

C19H11FN4O3S — CID 155927400

IUPAC15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
SMILESNc1ncnc2c1C(c1ccc([N+](=O)[O-])cc1)c1sc3c(F)cccc3c1O2
InChIInChI=1S/C19H11FN4O3S/c20-12-3-1-2-11-15-17(28-16(11)12)13(9-4-6-10(7-5-9)24(25)26)14-18(21)22-8-23-19(14)27-15/h1-8,13H,(H2,21,22,23)
InChIKeyCVUGVNGGZIBESX-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.61
Rot. Bonds2

About 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine

15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine (PubChem CID 155927400) has the molecular formula C19H11FN4O3S and a molecular weight of 394.39 g/mol. Its IUPAC name is 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine.

Molecular Properties

Compound Name15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
PubChem CID155927400
Molecular FormulaC19H11FN4O3S
Molecular Weight394.39 g/mol
Exact Mass394.05
IUPAC Name15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine
SMILESNc1ncnc2c1C(c1ccc([N+](=O)[O-])cc1)c1sc3c(F)cccc3c1O2
InChIInChI=1S/C19H11FN4O3S/c20-12-3-1-2-11-15-17(28-16(11)12)13(9-4-6-10(7-5-9)24(25)26)14-18(21)22-8-23-19(14)27-15/h1-8,13H,(H2,21,22,23)
InChIKeyCVUGVNGGZIBESX-UHFFFAOYSA-N
XLogP4.61
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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7-N,7-N,11-N,11-N-tetramethyl-9-(4-nitrophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7,11-diamine
CID 2921052
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6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 17026122
2-bromo-7-fluoro-3-nitro-1-benzothiophene
CID 130803637
7-fluoro-3-nitro-1-benzothiophen-2-ol
CID 131196131
3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
CID 164608462
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
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CID 67592435
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 101372648
4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one
CID 25149175
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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The IUPAC name of 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine (CID 155927400) is 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine.
What is the SMILES notation for 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The canonical SMILES for 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine is Nc1ncnc2c1C(c1ccc([N+](=O)[O-])cc1)c1sc3c(F)cccc3c1O2.
What is the InChIKey of 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
The InChIKey is CVUGVNGGZIBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O3S/c20-12-3-1-2-11-15-17(28-16(11)12)13(9-4-6-10(7-5-9)24(25)26)14-18(21)22-8-23-19(14)27-15/h1-8,13H,(H2,21,22,23).
What are the key properties of 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine?
15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine has a molecular weight of 394.39 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-2-(4-nitrophenyl)-9-oxa-17-thia-5,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-4-amine is sourced from PubChem (CID 155927400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).