N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C19H17F2N3OS — CID 133435296

IUPACN-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1ccc(C2OCCC2Nc2ncnc3sc4c(c23)CCC4)cc1F
InChIInChI=1S/C19H17F2N3OS/c20-12-5-4-10(8-13(12)21)17-14(6-7-25-17)24-18-16-11-2-1-3-15(11)26-19(16)23-9-22-18/h4-5,8-9,14,17H,1-3,6-7H2,(H,22,23,24)
InChIKeyLKKRVAFDSZSHOH-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.40
Rot. Bonds3

About N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133435296) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133435296
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1ccc(C2OCCC2Nc2ncnc3sc4c(c23)CCC4)cc1F
InChIInChI=1S/C19H17F2N3OS/c20-12-5-4-10(8-13(12)21)17-14(6-7-25-17)24-18-16-11-2-1-3-15(11)26-19(16)23-9-22-18/h4-5,8-9,14,17H,1-3,6-7H2,(H,22,23,24)
InChIKeyLKKRVAFDSZSHOH-UHFFFAOYSA-N
XLogP4.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

N-(2-phenyloxan-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133474230
N-[(2-phenyloxolan-3-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133353313
[1-[6-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133435438
N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
CID 9195035
N-[1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 22182426
N-[(3S)-1,1-dioxothiolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 41142352
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
N-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133435296) is N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Fc1ccc(C2OCCC2Nc2ncnc3sc4c(c23)CCC4)cc1F.
What is the InChIKey of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is LKKRVAFDSZSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c20-12-5-4-10(8-13(12)21)17-14(6-7-25-17)24-18-16-11-2-1-3-15(11)26-19(16)23-9-22-18/h4-5,8-9,14,17H,1-3,6-7H2,(H,22,23,24).
What are the key properties of N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 373.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)oxolan-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 133435296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).