(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione

C17H22ClNO7 — CID 12778184

IUPAC(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
SMILESC[C@H]1COCCOCCOC[C@H](C)OC(=O)c2cc(Cl)cc(n2)C(=O)O1
InChIInChI=1S/C17H22ClNO7/c1-11-9-23-5-3-22-4-6-24-10-12(2)26-17(21)15-8-13(18)7-14(19-15)16(20)25-11/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyUEYNGSINFNWUIE-RYUDHWBXSA-N
MW387.82 g/mol
LogP1.89
Rot. Bonds

About (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione

(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione (PubChem CID 12778184) has the molecular formula C17H22ClNO7 and a molecular weight of 387.82 g/mol. Its IUPAC name is (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione.

Molecular Properties

Compound Name(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
PubChem CID12778184
Molecular FormulaC17H22ClNO7
Molecular Weight387.82 g/mol
Exact Mass387.11
IUPAC Name(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione
SMILESC[C@H]1COCCOCCOC[C@H](C)OC(=O)c2cc(Cl)cc(n2)C(=O)O1
InChIInChI=1S/C17H22ClNO7/c1-11-9-23-5-3-22-4-6-24-10-12(2)26-17(21)15-8-13(18)7-14(19-15)16(20)25-11/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyUEYNGSINFNWUIE-RYUDHWBXSA-N
XLogP1.89
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The IUPAC name of (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione (CID 12778184) is (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione.
What is the SMILES notation for (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The canonical SMILES for (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione is C[C@H]1COCCOCCOC[C@H](C)OC(=O)c2cc(Cl)cc(n2)C(=O)O1.
What is the InChIKey of (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
The InChIKey is UEYNGSINFNWUIE-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22ClNO7/c1-11-9-23-5-3-22-4-6-24-10-12(2)26-17(21)15-8-13(18)7-14(19-15)16(20)25-11/h7-8,11-12H,3-6,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione?
(4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione has a molecular weight of 387.82 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,14S)-19-chloro-4,14-dimethyl-3,6,9,12,15-pentaoxa-21-azabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-2,16-dione is sourced from PubChem (CID 12778184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).