8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane

C18H21ClF2N8 — CID 171107099

IUPAC8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane
SMILESCC.Cn1nnc([C@@H]2CC[C@H](n3cnc4c5[nH]c(C(F)F)cc5c(Cl)nc43)C2)n1
InChIInChI=1S/C16H15ClF2N8.C2H6/c1-26-24-15(23-25-26)7-2-3-8(4-7)27-6-20-12-11-9(13(17)22-16(12)27)5-10(21-11)14(18)19;1-2/h5-8,14,21H,2-4H2,1H3;1-2H3/t7-,8+;/m1./s1
InChIKeyKHOJAXQMCCSAKJ-WLYNEOFISA-N
MW422.87 g/mol
LogP4.56
Rot. Bonds3

About 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane

8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane (PubChem CID 171107099) has the molecular formula C18H21ClF2N8 and a molecular weight of 422.87 g/mol. Its IUPAC name is 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane.

Molecular Properties

Compound Name8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane
PubChem CID171107099
Molecular FormulaC18H21ClF2N8
Molecular Weight422.87 g/mol
Exact Mass422.15
IUPAC Name8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane
SMILESCC.Cn1nnc([C@@H]2CC[C@H](n3cnc4c5[nH]c(C(F)F)cc5c(Cl)nc43)C2)n1
InChIInChI=1S/C16H15ClF2N8.C2H6/c1-26-24-15(23-25-26)7-2-3-8(4-7)27-6-20-12-11-9(13(17)22-16(12)27)5-10(21-11)14(18)19;1-2/h5-8,14,21H,2-4H2,1H3;1-2H3/t7-,8+;/m1./s1
InChIKeyKHOJAXQMCCSAKJ-WLYNEOFISA-N
XLogP4.56
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane with MolForge

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Related Compounds

[8-chloro-5-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]methanol
CID 171107081
5,7-dichloro-6-methyl-3-[3-(2-methyltetrazol-5-yl)cyclopentyl]imidazo[4,5-b]pyridine
CID 171107318
5-chloro-N-ethyl-3-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]imidazo[4,5-b]pyridin-7-amine
CID 171107209
5-chloro-N-ethyl-3-[3-(2-methyltetrazol-5-yl)cyclopentyl]imidazo[4,5-b]pyridin-7-amine
CID 171107344
N-ethyl-5-methyl-3-[(3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]imidazo[4,5-b]pyridin-7-amine
CID 171107369
(3S)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carbonitrile;ethane;propane-2,2-diol
CID 171107204
3-(4,6-dichloropyrimidin-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 112680581
(3S)-3-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carbaldehyde
CID 171107161
cis-(1R,3S)-3-(7-chloro-5-methylimidazo[4,5-b]pyridin-3-yl)cyclopentane-1-carboxylic acid;ethane
CID 162735505
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
3-(2-methyltetrazol-5-yl)cyclobutan-1-ol
CID 177227904
5-(8-chloro-11-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-5-yl)-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 171107342

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane?
The IUPAC name of 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane (CID 171107099) is 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane.
What is the SMILES notation for 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane?
The canonical SMILES for 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane is CC.Cn1nnc([C@@H]2CC[C@H](n3cnc4c5[nH]c(C(F)F)cc5c(Cl)nc43)C2)n1.
What is the InChIKey of 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane?
The InChIKey is KHOJAXQMCCSAKJ-WLYNEOFISA-N. The full InChI is InChI=1S/C16H15ClF2N8.C2H6/c1-26-24-15(23-25-26)7-2-3-8(4-7)27-6-20-12-11-9(13(17)22-16(12)27)5-10(21-11)14(18)19;1-2/h5-8,14,21H,2-4H2,1H3;1-2H3/t7-,8+;/m1./s1.
What are the key properties of 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane?
8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane has a molecular weight of 422.87 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(difluoromethyl)-5-[(1S,3R)-3-(2-methyltetrazol-5-yl)cyclopentyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene;ethane is sourced from PubChem (CID 171107099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).