4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

C16H14ClFN6O2 — CID 164782541

IUPAC4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(Cl)c(c1F)N2
InChIInChI=1S/C16H14ClFN6O2/c1-19-12-6-11-22-14-9(17)2-3-10(13(14)18)26-5-4-20-16(25)8-7-21-24(12)15(8)23-11/h2-3,6-7,19H,4-5H2,1H3,(H,20,25)(H,22,23)
InChIKeyQADHPLVRDHTAGJ-UHFFFAOYSA-N
MW376.78 g/mol
LogP2.43
Rot. Bonds1

About 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one

4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (PubChem CID 164782541) has the molecular formula C16H14ClFN6O2 and a molecular weight of 376.78 g/mol. Its IUPAC name is 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
PubChem CID164782541
Molecular FormulaC16H14ClFN6O2
Molecular Weight376.78 g/mol
Exact Mass376.09
IUPAC Name4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(Cl)c(c1F)N2
InChIInChI=1S/C16H14ClFN6O2/c1-19-12-6-11-22-14-9(17)2-3-10(13(14)18)26-5-4-20-16(25)8-7-21-24(12)15(8)23-11/h2-3,6-7,19H,4-5H2,1H3,(H,20,25)(H,22,23)
InChIKeyQADHPLVRDHTAGJ-UHFFFAOYSA-N
XLogP2.43
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The IUPAC name of 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one (CID 164782541) is 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one.
What is the SMILES notation for 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The canonical SMILES for 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1ccc(Cl)c(c1F)N2.
What is the InChIKey of 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
The InChIKey is QADHPLVRDHTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O2/c1-19-12-6-11-22-14-9(17)2-3-10(13(14)18)26-5-4-20-16(25)8-7-21-24(12)15(8)23-11/h2-3,6-7,19H,4-5H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one?
4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one has a molecular weight of 376.78 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one is sourced from PubChem (CID 164782541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).