methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate

C15H15NO3 — CID 98040477

IUPACmethyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)Cc2cccn2-c2ccccc2O1
InChIInChI=1S/C15H15NO3/c1-15(14(17)18-2)10-11-6-5-9-16(11)12-7-3-4-8-13(12)19-15/h3-9H,10H2,1-2H3/t15-/m1/s1
InChIKeyLWUPKJSNVOQMJD-OAHLLOKOSA-N
MW257.29 g/mol
LogP2.34
Rot. Bonds1

About methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate

methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate (PubChem CID 98040477) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate
PubChem CID98040477
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate
SMILESCOC(=O)[C@@]1(C)Cc2cccn2-c2ccccc2O1
InChIInChI=1S/C15H15NO3/c1-15(14(17)18-2)10-11-6-5-9-16(11)12-7-3-4-8-13(12)19-15/h3-9H,10H2,1-2H3/t15-/m1/s1
InChIKeyLWUPKJSNVOQMJD-OAHLLOKOSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10520507
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CID 384829
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CID 387660
CID 387660
CID 10805432
CID 10805432
CID 467448
CID 467448
CID 467449
CID 467449
CID 384827
CID 384827
CID 384830
CID 384830
CID 10666020
CID 10666020
CID 10806992
CID 10806992
CID 10592900
CID 10592900

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate?
The IUPAC name of methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate (CID 98040477) is methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate.
What is the SMILES notation for methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate?
The canonical SMILES for methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate is COC(=O)[C@@]1(C)Cc2cccn2-c2ccccc2O1.
What is the InChIKey of methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate?
The InChIKey is LWUPKJSNVOQMJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15NO3/c1-15(14(17)18-2)10-11-6-5-9-16(11)12-7-3-4-8-13(12)19-15/h3-9H,10H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate?
methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-methyl-7H-pyrrolo[2,1-d][1,5]benzoxazepine-6-carboxylate is sourced from PubChem (CID 98040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).