3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol

C20H20Cl2N4O2 — CID 155684222

IUPAC3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol
SMILESCn1cnc2c(-c3c(O)cccc3Cl)c(Cl)c3c(c21)CN1CCNC[C@@H]1CO3
InChIInChI=1S/C20H20Cl2N4O2/c1-25-10-24-18-16(15-13(21)3-2-4-14(15)27)17(22)20-12(19(18)25)8-26-6-5-23-7-11(26)9-28-20/h2-4,10-11,23,27H,5-9H2,1H3/t11-/m1/s1
InChIKeyGLGMIYVNAHMSRM-LLVKDONJSA-N
MW419.31 g/mol
LogP3.42
Rot. Bonds1

About 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol

3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol (PubChem CID 155684222) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol
PubChem CID155684222
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol
SMILESCn1cnc2c(-c3c(O)cccc3Cl)c(Cl)c3c(c21)CN1CCNC[C@@H]1CO3
InChIInChI=1S/C20H20Cl2N4O2/c1-25-10-24-18-16(15-13(21)3-2-4-14(15)27)17(22)20-12(19(18)25)8-26-6-5-23-7-11(26)9-28-20/h2-4,10-11,23,27H,5-9H2,1H3/t11-/m1/s1
InChIKeyGLGMIYVNAHMSRM-LLVKDONJSA-N
XLogP3.42
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol?
The IUPAC name of 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol (CID 155684222) is 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol.
What is the SMILES notation for 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol?
The canonical SMILES for 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol is Cn1cnc2c(-c3c(O)cccc3Cl)c(Cl)c3c(c21)CN1CCNC[C@@H]1CO3.
What is the InChIKey of 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol?
The InChIKey is GLGMIYVNAHMSRM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-25-10-24-18-16(15-13(21)3-2-4-14(15)27)17(22)20-12(19(18)25)8-26-6-5-23-7-11(26)9-28-20/h2-4,10-11,23,27H,5-9H2,1H3/t11-/m1/s1.
What are the key properties of 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol?
3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol has a molecular weight of 419.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(8R)-12-chloro-17-methyl-10-oxa-3,6,15,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),11,13,15-tetraen-13-yl]phenol is sourced from PubChem (CID 155684222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).