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

C21H14ClFN6O — CID 146366719

IUPAC15-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
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(F)cn3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C21H14ClFN6O/c1-30-11-20-26-27-21-16-8-13(22)2-7-18(16)29-12-25-17(19(29)10-28(20)21)6-5-15-4-3-14(23)9-24-15/h2-4,7-9,12H,10-11H2,1H3
InChIKeyBDGBFQCYHZTTTL-UHFFFAOYSA-N
MW420.84 g/mol
LogP3.23
Rot. Bonds2

About 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

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 (PubChem CID 146366719) has the molecular formula C21H14ClFN6O and a molecular weight of 420.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID146366719
Molecular FormulaC21H14ClFN6O
Molecular Weight420.84 g/mol
Exact Mass420.09
IUPAC Name15-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
SMILESCOCc1nnc2n1Cc1c(C#Cc3ccc(F)cn3)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C21H14ClFN6O/c1-30-11-20-26-27-21-16-8-13(22)2-7-18(16)29-12-25-17(19(29)10-28(20)21)6-5-15-4-3-14(23)9-24-15/h2-4,7-9,12H,10-11H2,1H3
InChIKeyBDGBFQCYHZTTTL-UHFFFAOYSA-N
XLogP3.23
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[2-(5-tert-butyl-2-pyridinyl)ethynyl]-15-methoxy-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 146366952
[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
5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-15-methoxy-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 146366806
2-[2-[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-heptaen-5-yl]ethynyl]-5-methyl-1,3-thiazole
CID 157480618
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-methoxy-9-(methoxymethyl)-5-[2-(2-methyl-1H-imidazol-5-yl)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 146366750
15-chloro-5-ethynyl-9-(phenylmethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 135139492
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1nnc2n1Cc1c(C#Cc3ccc(F)cn3)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of 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?
The InChIKey is BDGBFQCYHZTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O/c1-30-11-20-26-27-21-16-8-13(22)2-7-18(16)29-12-25-17(19(29)10-28(20)21)6-5-15-4-3-14(23)9-24-15/h2-4,7-9,12H,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 420.84 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146366719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).