(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

C14H19ClN2O — CID 132820212

IUPAC(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cc2c(cc1Cl)N1CCCNC[C@H]1CC2
InChIInChI=1S/C14H19ClN2O/c1-18-14-7-10-3-4-11-9-16-5-2-6-17(11)13(10)8-12(14)15/h7-8,11,16H,2-6,9H2,1H3/t11-/m1/s1
InChIKeyYUFHZNAQDXAYLE-LLVKDONJSA-N
MW266.77 g/mol
LogP2.46
Rot. Bonds1

About (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (PubChem CID 132820212) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.

Molecular Properties

Compound Name(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
PubChem CID132820212
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cc2c(cc1Cl)N1CCCNC[C@H]1CC2
InChIInChI=1S/C14H19ClN2O/c1-18-14-7-10-3-4-11-9-16-5-2-6-17(11)13(10)8-12(14)15/h7-8,11,16H,2-6,9H2,1H3/t11-/m1/s1
InChIKeyYUFHZNAQDXAYLE-LLVKDONJSA-N
XLogP2.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The IUPAC name of (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (CID 132820212) is (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.
What is the SMILES notation for (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The canonical SMILES for (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is COc1cc2c(cc1Cl)N1CCCNC[C@H]1CC2.
What is the InChIKey of (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The InChIKey is YUFHZNAQDXAYLE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-18-14-7-10-3-4-11-9-16-5-2-6-17(11)13(10)8-12(14)15/h7-8,11,16H,2-6,9H2,1H3/t11-/m1/s1.
What are the key properties of (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
(5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline has a molecular weight of 266.77 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-10-chloro-9-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is sourced from PubChem (CID 132820212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).