6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

C16H15ClN6O2 — CID 164782540

IUPAC6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(ccc1Cl)N2
InChIInChI=1S/C16H15ClN6O2/c1-18-14-7-13-21-9-2-3-11(17)12(6-9)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22)
InChIKeyWUXVFYZASSSHDS-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.29
Rot. Bonds1

About 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (PubChem CID 164782540) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
PubChem CID164782540
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(ccc1Cl)N2
InChIInChI=1S/C16H15ClN6O2/c1-18-14-7-13-21-9-2-3-11(17)12(6-9)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22)
InChIKeyWUXVFYZASSSHDS-UHFFFAOYSA-N
XLogP2.29
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The IUPAC name of 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (CID 164782540) is 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.
What is the SMILES notation for 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The canonical SMILES for 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(ccc1Cl)N2.
What is the InChIKey of 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The InChIKey is WUXVFYZASSSHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c1-18-14-7-13-21-9-2-3-11(17)12(6-9)25-5-4-19-16(24)10-8-20-23(14)15(10)22-13/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,21,22).
What are the key properties of 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one has a molecular weight of 358.79 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is sourced from PubChem (CID 164782540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).