(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]

C16H23NO — CID 59320735

IUPAC(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
SMILESCC(C)N1CCC[C@]2(CC1)OCc1ccccc12
InChIInChI=1S/C16H23NO/c1-13(2)17-10-5-8-16(9-11-17)15-7-4-3-6-14(15)12-18-16/h3-4,6-7,13H,5,8-12H2,1-2H3/t16-/m1/s1
InChIKeyUJSSHDNOIOYXMZ-MRXNPFEDSA-N
MW245.37 g/mol
LogP3.31
Rot. Bonds1

About (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]

(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane] (PubChem CID 59320735) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane].

Molecular Properties

Compound Name(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
PubChem CID59320735
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
SMILESCC(C)N1CCC[C@]2(CC1)OCc1ccccc12
InChIInChI=1S/C16H23NO/c1-13(2)17-10-5-8-16(9-11-17)15-7-4-3-6-14(15)12-18-16/h3-4,6-7,13H,5,8-12H2,1-2H3/t16-/m1/s1
InChIKeyUJSSHDNOIOYXMZ-MRXNPFEDSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]?
The IUPAC name of (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane] (CID 59320735) is (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane].
What is the SMILES notation for (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]?
The canonical SMILES for (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane] is CC(C)N1CCC[C@]2(CC1)OCc1ccccc12.
What is the InChIKey of (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]?
The InChIKey is UJSSHDNOIOYXMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NO/c1-13(2)17-10-5-8-16(9-11-17)15-7-4-3-6-14(15)12-18-16/h3-4,6-7,13H,5,8-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]?
(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane] has a molecular weight of 245.37 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane] is sourced from PubChem (CID 59320735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).