5-chloro-6-fluoro-2-propan-2-yl-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

C19H19ClFN5O2 — CID 134220379

IUPAC5-chloro-6-fluoro-2-propan-2-yl-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
SMILESCC(C)N1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C19H19ClFN5O2/c1-11(2)25-10-13-15(4-3-14(21)17(13)20)28-8-6-22-19(27)12-9-23-26-7-5-16(25)24-18(12)26/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,27)
InChIKeyVOUFLZFFULQECJ-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.06
Rot. Bonds1

About 5-chloro-6-fluoro-2-propan-2-yl-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

5-chloro-6-fluoro-2-propan-2-yl-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 134220379) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-propan-2-yl-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 Name5-chloro-6-fluoro-2-propan-2-yl-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 CID134220379
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name5-chloro-6-fluoro-2-propan-2-yl-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
SMILESCC(C)N1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnn3ccc1nc23
InChIInChI=1S/C19H19ClFN5O2/c1-11(2)25-10-13-15(4-3-14(21)17(13)20)28-8-6-22-19(27)12-9-23-26-7-5-16(25)24-18(12)26/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,27)
InChIKeyVOUFLZFFULQECJ-UHFFFAOYSA-N
XLogP3.06
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-fluoro-2-propan-2-yl-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 5-chloro-6-fluoro-2-propan-2-yl-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 5-chloro-6-fluoro-2-propan-2-yl-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 134220379) is 5-chloro-6-fluoro-2-propan-2-yl-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 5-chloro-6-fluoro-2-propan-2-yl-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 5-chloro-6-fluoro-2-propan-2-yl-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 CC(C)N1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnn3ccc1nc23.
What is the InChIKey of 5-chloro-6-fluoro-2-propan-2-yl-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 VOUFLZFFULQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-11(2)25-10-13-15(4-3-14(21)17(13)20)28-8-6-22-19(27)12-9-23-26-7-5-16(25)24-18(12)26/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,27).
What are the key properties of 5-chloro-6-fluoro-2-propan-2-yl-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?
5-chloro-6-fluoro-2-propan-2-yl-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 403.85 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-propan-2-yl-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 134220379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).