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

C15H13ClFN7O2 — CID 155153507

IUPAC6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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)NCCOc1nc(c(F)cc1Cl)N2
InChIInChI=1S/C15H13ClFN7O2/c1-18-11-5-10-21-12-9(17)4-8(16)15(23-12)26-3-2-19-14(25)7-6-20-24(11)13(7)22-10/h4-6,18H,2-3H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyUNKFAZJLQLELEK-UHFFFAOYSA-N
MW377.77 g/mol
LogP1.82
Rot. Bonds1

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

6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (PubChem CID 155153507) has the molecular formula C15H13ClFN7O2 and a molecular weight of 377.77 g/mol. Its IUPAC name is 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
PubChem CID155153507
Molecular FormulaC15H13ClFN7O2
Molecular Weight377.77 g/mol
Exact Mass377.08
IUPAC Name6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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)NCCOc1nc(c(F)cc1Cl)N2
InChIInChI=1S/C15H13ClFN7O2/c1-18-11-5-10-21-12-9(17)4-8(16)15(23-12)26-3-2-19-14(25)7-6-20-24(11)13(7)22-10/h4-6,18H,2-3H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyUNKFAZJLQLELEK-UHFFFAOYSA-N
XLogP1.82
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (CID 155153507) is 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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)NCCOc1nc(c(F)cc1Cl)N2.
What is the InChIKey of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The InChIKey is UNKFAZJLQLELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O2/c1-18-11-5-10-21-12-9(17)4-8(16)15(23-12)26-3-2-19-14(25)7-6-20-24(11)13(7)22-10/h4-6,18H,2-3H2,1H3,(H,19,25)(H,21,22,23).
What are the key properties of 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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 377.77 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[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 155153507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).