(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane

C18H24N2O — CID 125013548

IUPAC(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
SMILESc1cc2cc(C[C@@H]3COCCN(CC4CC4)C3)ccc2[nH]1
InChIInChI=1S/C18H24N2O/c1-2-14(1)11-20-7-8-21-13-16(12-20)9-15-3-4-18-17(10-15)5-6-19-18/h3-6,10,14,16,19H,1-2,7-9,11-13H2/t16-/m0/s1
InChIKeyWGBQEPBPWVRYGF-INIZCTEOSA-N
MW284.40 g/mol
LogP3.07
Rot. Bonds4

About (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane

(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane (PubChem CID 125013548) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
PubChem CID125013548
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane
SMILESc1cc2cc(C[C@@H]3COCCN(CC4CC4)C3)ccc2[nH]1
InChIInChI=1S/C18H24N2O/c1-2-14(1)11-20-7-8-21-13-16(12-20)9-15-3-4-18-17(10-15)5-6-19-18/h3-6,10,14,16,19H,1-2,7-9,11-13H2/t16-/m0/s1
InChIKeyWGBQEPBPWVRYGF-INIZCTEOSA-N
XLogP3.07
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963938
(6R)-6-(1H-indol-5-ylmethyl)-4-prop-2-enyl-1,4-oxazepane
CID 124963939
2-cyclopropyl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245916
6-(1H-indol-5-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 127245807
1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2,2-dimethylpropan-1-one
CID 127245823
1-[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974552
1-[(6R)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxyethanone
CID 124974553
4-(1H-indol-5-ylmethyl)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111248
[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124948639
[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 127245872
2-imidazol-1-yl-1-[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245900
(6R)-4-(1H-imidazol-2-ylmethyl)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepane
CID 125026089

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane (CID 125013548) is (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane is c1cc2cc(C[C@@H]3COCCN(CC4CC4)C3)ccc2[nH]1.
What is the InChIKey of (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane?
The InChIKey is WGBQEPBPWVRYGF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-14(1)11-20-7-8-21-13-16(12-20)9-15-3-4-18-17(10-15)5-6-19-18/h3-6,10,14,16,19H,1-2,7-9,11-13H2/t16-/m0/s1.
What are the key properties of (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane?
(6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane has a molecular weight of 284.40 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(cyclopropylmethyl)-6-(1H-indol-5-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125013548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).