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

C22H16ClN5O — CID 135139492

IUPAC15-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
SMILESC#Cc1ncn2c1Cn1c(COCc3ccccc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C22H16ClN5O/c1-2-18-20-11-27-21(13-29-12-15-6-4-3-5-7-15)25-26-22(27)17-10-16(23)8-9-19(17)28(20)14-24-18/h1,3-10,14H,11-13H2
InChIKeyRHKOFQBKTPRFTK-UHFFFAOYSA-N
MW401.86 g/mol
LogP3.84
Rot. Bonds4

About 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

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 (PubChem CID 135139492) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID135139492
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC Name15-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
SMILESC#Cc1ncn2c1Cn1c(COCc3ccccc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C22H16ClN5O/c1-2-18-20-11-27-21(13-29-12-15-6-4-3-5-7-15)25-26-22(27)17-10-16(23)8-9-19(17)28(20)14-24-18/h1,3-10,14H,11-13H2
InChIKeyRHKOFQBKTPRFTK-UHFFFAOYSA-N
XLogP3.84
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ncn2c1Cn1c(COCc3ccccc3)nnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of 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?
The InChIKey is RHKOFQBKTPRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c1-2-18-20-11-27-21(13-29-12-15-6-4-3-5-7-15)25-26-22(27)17-10-16(23)8-9-19(17)28(20)14-24-18/h1,3-10,14H,11-13H2.
What are the key properties of 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?
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 has a molecular weight of 401.86 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135139492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).