(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one

C23H21ClF2N4O2 — CID 158861355

IUPAC(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1[C@H]1CCC(C)(C)N12
InChIInChI=1S/C23H21ClF2N4O2/c1-12(31)17-11-29-20(8-21(17)32)16-7-18(24)14(13-9-27-28(10-13)22(25)26)6-15(16)19-4-5-23(2,3)30(19)29/h6-11,19,22H,4-5H2,1-3H3/t19-/m1/s1
InChIKeySJFPCUHTGMRROL-LJQANCHMSA-N
MW458.90 g/mol
LogP5.20
Rot. Bonds3

About (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one

(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one (PubChem CID 158861355) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one.

Molecular Properties

Compound Name(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one
PubChem CID158861355
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1[C@H]1CCC(C)(C)N12
InChIInChI=1S/C23H21ClF2N4O2/c1-12(31)17-11-29-20(8-21(17)32)16-7-18(24)14(13-9-27-28(10-13)22(25)26)6-15(16)19-4-5-23(2,3)30(19)29/h6-11,19,22H,4-5H2,1-3H3/t19-/m1/s1
InChIKeySJFPCUHTGMRROL-LJQANCHMSA-N
XLogP5.20
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one?
The IUPAC name of (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one (CID 158861355) is (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one.
What is the SMILES notation for (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one?
The canonical SMILES for (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1[C@H]1CCC(C)(C)N12.
What is the InChIKey of (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one?
The InChIKey is SJFPCUHTGMRROL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-12(31)17-11-29-20(8-21(17)32)16-7-18(24)14(13-9-27-28(10-13)22(25)26)6-15(16)19-4-5-23(2,3)30(19)29/h6-11,19,22H,4-5H2,1-3H3/t19-/m1/s1.
What are the key properties of (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one?
(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one has a molecular weight of 458.90 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one is sourced from PubChem (CID 158861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).