2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane

C24H31ClN6O2 — CID 142401675

IUPAC2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane
SMILESCCCC(C)CC.COCc1nnc2n1Cc1c(C3=NCCO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C17H15ClN6O2.C7H16/c1-25-8-14-21-22-16-11-6-10(18)2-3-12(11)24-9-20-15(13(24)7-23(14)16)17-19-4-5-26-17;1-4-6-7(3)5-2/h2-3,6,9H,4-5,7-8H2,1H3;7H,4-6H2,1-3H3
InChIKeyJMHPZHUIDVLDLV-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.90
Rot. Bonds6

About 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane

2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane (PubChem CID 142401675) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane.

Molecular Properties

Compound Name2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane
PubChem CID142401675
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane
SMILESCCCC(C)CC.COCc1nnc2n1Cc1c(C3=NCCO3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C17H15ClN6O2.C7H16/c1-25-8-14-21-22-16-11-6-10(18)2-3-12(11)24-9-20-15(13(24)7-23(14)16)17-19-4-5-26-17;1-4-6-7(3)5-2/h2-3,6,9H,4-5,7-8H2,1H3;7H,4-6H2,1-3H3
InChIKeyJMHPZHUIDVLDLV-UHFFFAOYSA-N
XLogP4.90
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane with MolForge

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Related Compounds

chlorobenzene;2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole
CID 169216290
[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]methanol
CID 140963726
2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 142401614
15-chloro-9-(methoxymethyl)-5-[2-(5-methyl-2-pyridinyl)ethynyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 146366715
15-chloro-5-[2-(5-fluoro-2-pyridinyl)ethynyl]-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 146366719
15-chloro-9-(methoxymethyl)-5-[3-[3-(trifluoromethoxy)phenyl]propyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 161339689
5-[2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]ethynyl]-1-methylpyridin-2-one
CID 146366922
5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 126497606
5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole
CID 135228234
15-chloro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 135139591
5-ethynyl-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 135139470
15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carbaldehyde
CID 140879731

Frequently Asked Questions

What is the IUPAC name of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane?
The IUPAC name of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane (CID 142401675) is 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane.
What is the SMILES notation for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane?
The canonical SMILES for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane is CCCC(C)CC.COCc1nnc2n1Cc1c(C3=NCCO3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane?
The InChIKey is JMHPZHUIDVLDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2.C7H16/c1-25-8-14-21-22-16-11-6-10(18)2-3-12(11)24-9-20-15(13(24)7-23(14)16)17-19-4-5-26-17;1-4-6-7(3)5-2/h2-3,6,9H,4-5,7-8H2,1H3;7H,4-6H2,1-3H3.
What are the key properties of 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane?
2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane has a molecular weight of 471.01 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-chloro-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4,5-dihydro-1,3-oxazole;3-methylhexane is sourced from PubChem (CID 142401675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).