10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene

C28H31ClF2N6O2 — CID 172588320

IUPAC10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene
SMILESCOc1nc(N2CC3CCC(C2)N3)c2c3ccnc(Cl)c3n(C)c2n1.FC1(F)CC1COCc1ccccc1
InChIInChI=1S/C17H19ClN6O.C11H12F2O/c1-23-13-11(5-6-19-14(13)18)12-15(23)21-17(25-2)22-16(12)24-7-9-3-4-10(8-24)20-9;12-11(13)6-10(11)8-14-7-9-4-2-1-3-5-9/h5-6,9-10,20H,3-4,7-8H2,1-2H3;1-5,10H,6-8H2
InChIKeyQIQBBHIVOHODJO-UHFFFAOYSA-N
MW557.05 g/mol
LogP4.98
Rot. Bonds6

About 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene

10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene (PubChem CID 172588320) has the molecular formula C28H31ClF2N6O2 and a molecular weight of 557.05 g/mol. Its IUPAC name is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene.

Molecular Properties

Compound Name10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene
PubChem CID172588320
Molecular FormulaC28H31ClF2N6O2
Molecular Weight557.05 g/mol
Exact Mass556.22
IUPAC Name10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene
SMILESCOc1nc(N2CC3CCC(C2)N3)c2c3ccnc(Cl)c3n(C)c2n1.FC1(F)CC1COCc1ccccc1
InChIInChI=1S/C17H19ClN6O.C11H12F2O/c1-23-13-11(5-6-19-14(13)18)12-15(23)21-17(25-2)22-16(12)24-7-9-3-4-10(8-24)20-9;12-11(13)6-10(11)8-14-7-9-4-2-1-3-5-9/h5-6,9-10,20H,3-4,7-8H2,1-2H3;1-5,10H,6-8H2
InChIKeyQIQBBHIVOHODJO-UHFFFAOYSA-N
XLogP4.98
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene with MolForge

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Related Compounds

2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172588097
tert-butyl N-[3-cyano-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-10-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;(2,2-difluorocyclopropyl)methoxymethylbenzene
CID 172588126
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane
CID 178018922
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
CID 156645714
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dimethylquinazoline
CID 167214822
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166929081
3,3-difluoro-4-(phenylmethoxymethyl)piperidin-2-one
CID 46176677
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]isoquinolin-3-amine
CID 166535389
10-(5-chloro-6-fluoro-1H-benzo[f]indazol-4-yl)-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxyspiro[4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
CID 172588051

Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene?
The IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene (CID 172588320) is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene.
What is the SMILES notation for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene?
The canonical SMILES for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene is COc1nc(N2CC3CCC(C2)N3)c2c3ccnc(Cl)c3n(C)c2n1.FC1(F)CC1COCc1ccccc1.
What is the InChIKey of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene?
The InChIKey is QIQBBHIVOHODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O.C11H12F2O/c1-23-13-11(5-6-19-14(13)18)12-15(23)21-17(25-2)22-16(12)24-7-9-3-4-10(8-24)20-9;12-11(13)6-10(11)8-14-7-9-4-2-1-3-5-9/h5-6,9-10,20H,3-4,7-8H2,1-2H3;1-5,10H,6-8H2.
What are the key properties of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene?
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene has a molecular weight of 557.05 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene is sourced from PubChem (CID 172588320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).