(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C19H20ClFN6O2 — CID 137455328

IUPAC(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23
InChIInChI=1S/C19H20ClFN6O2/c1-3-26-9-11-13(5-4-12(21)16(11)20)29-10(2)8-23-19(28)15-17(22)25-27-7-6-14(26)24-18(15)27/h4-7,10H,3,8-9H2,1-2H3,(H2,22,25)(H,23,28)/t10-/m0/s1
InChIKeyKMNVZOPRJNJHCJ-JTQLQIEISA-N
MW418.86 g/mol
LogP2.64
Rot. Bonds1

About (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 137455328) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID137455328
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23
InChIInChI=1S/C19H20ClFN6O2/c1-3-26-9-11-13(5-4-12(21)16(11)20)29-10(2)8-23-19(28)15-17(22)25-27-7-6-14(26)24-18(15)27/h4-7,10H,3,8-9H2,1-2H3,(H2,22,25)(H,23,28)/t10-/m0/s1
InChIKeyKMNVZOPRJNJHCJ-JTQLQIEISA-N
XLogP2.64
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 137455328) is (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23.
What is the InChIKey of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is KMNVZOPRJNJHCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-3-26-9-11-13(5-4-12(21)16(11)20)29-10(2)8-23-19(28)15-17(22)25-27-7-6-14(26)24-18(15)27/h4-7,10H,3,8-9H2,1-2H3,(H2,22,25)(H,23,28)/t10-/m0/s1.
What are the key properties of (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 418.86 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-16-amino-5-chloro-2-ethyl-6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 137455328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).