5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole

C13H18ClN3O — CID 146769994

IUPAC5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole
SMILESC[C@@H]1CCN(C2=NC3=CC(Cl)=CCC3O2)CCN1
InChIInChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2,8-9,12,15H,3-7H2,1H3/t9-,12?/m1/s1
InChIKeyRRLLQIHTTDGNNJ-PKEIRNPWSA-N
MW267.76 g/mol
LogP1.84
Rot. Bonds

About 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole

5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole (PubChem CID 146769994) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole
PubChem CID146769994
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole
SMILESC[C@@H]1CCN(C2=NC3=CC(Cl)=CCC3O2)CCN1
InChIInChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2,8-9,12,15H,3-7H2,1H3/t9-,12?/m1/s1
InChIKeyRRLLQIHTTDGNNJ-PKEIRNPWSA-N
XLogP1.84
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole (CID 146769994) is 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole is C[C@@H]1CCN(C2=NC3=CC(Cl)=CCC3O2)CCN1.
What is the InChIKey of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole?
The InChIKey is RRLLQIHTTDGNNJ-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2,8-9,12,15H,3-7H2,1H3/t9-,12?/m1/s1.
What are the key properties of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole?
5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole has a molecular weight of 267.76 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-7,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 146769994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).