[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

C15H14ClN5O2 — CID 140963726

IUPAC[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
SMILESCOCc1nnc2n1Cc1c(CO)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C15H14ClN5O2/c1-23-7-14-18-19-15-10-4-9(16)2-3-12(10)21-8-17-11(6-22)13(21)5-20(14)15/h2-4,8,22H,5-7H2,1H3
InChIKeyWBFVZFNKOCGWAK-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.78
Rot. Bonds3

About [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

[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 (PubChem CID 140963726) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140963726
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name[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
SMILESCOCc1nnc2n1Cc1c(CO)ncn1-c1ccc(Cl)cc1-2
InChIInChI=1S/C15H14ClN5O2/c1-23-7-14-18-19-15-10-4-9(16)2-3-12(10)21-8-17-11(6-22)13(21)5-20(14)15/h2-4,8,22H,5-7H2,1H3
InChIKeyWBFVZFNKOCGWAK-UHFFFAOYSA-N
XLogP1.78
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCc1nnc2n1Cc1c(CO)ncn1-c1ccc(Cl)cc1-2.
What is the InChIKey of [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?
The InChIKey is WBFVZFNKOCGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-23-7-14-18-19-15-10-4-9(16)2-3-12(10)21-8-17-11(6-22)13(21)5-20(14)15/h2-4,8,22H,5-7H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 331.76 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140963726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).