(1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C20H15ClF2N2O2 — CID 147781350

About (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 147781350) has the molecular formula C20H15ClF2N2O2 and a molecular weight of 388.80 g/mol. Its IUPAC name is (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 147781350
• Molecular Formula: C20H15ClF2N2O2
• Molecular Weight: 388.80 g/mol
• Exact Mass: 388.08
• IUPAC Name: (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
• SMILES: C[C@@]12CC(=O)c3cccc(OC(F)F)c3[C@@H](C1)n1c2nc2ccc(Cl)cc21
• InChI: InChI=1S/C20H15ClF2N2O2/c1-20-8-14(25-13-7-10(21)5-6-12(13)24-18(20)25)17-11(15(26)9-20)3-2-4-16(17)27-19(22)23/h2-7,14,19H,8-9H2,1H3/t14-,20+/m1/s1
• InChIKey: HHVXRBPYYQHLDP-VLIAUNLRSA-N
• XLogP: 5.13
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.80
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 147781350) is (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is C[C@@]12CC(=O)c3cccc(OC(F)F)c3[C@@H](C1)n1c2nc2ccc(Cl)cc21.

What is the InChIKey of (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is HHVXRBPYYQHLDP-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H15ClF2N2O2/c1-20-8-14(25-13-7-10(21)5-6-12(13)24-18(20)25)17-11(15(26)9-20)3-2-4-16(17)27-19(22)23/h2-7,14,19H,8-9H2,1H3/t14-,20+/m1/s1.

What are the key properties of (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?

(1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 388.80 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-5-chloro-18-(difluoromethoxy)-11-methyl-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 147781350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).