[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone

C24H26ClN3O2 — CID 42513877

IUPAC[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
SMILESCCN1CC[C@@]2(CCN(C(=O)c3ccc4oc(Cc5ccc(Cl)cc5)nc4c3)C2)C1
InChIInChI=1S/C24H26ClN3O2/c1-2-27-11-9-24(15-27)10-12-28(16-24)23(29)18-5-8-21-20(14-18)26-22(30-21)13-17-3-6-19(25)7-4-17/h3-8,14H,2,9-13,15-16H2,1H3/t24-/m1/s1
InChIKeyUUGVHJCJKMCXGF-XMMPIXPASA-N
MW423.94 g/mol
LogP4.63
Rot. Bonds4

About [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone

[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone (PubChem CID 42513877) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
PubChem CID42513877
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
SMILESCCN1CC[C@@]2(CCN(C(=O)c3ccc4oc(Cc5ccc(Cl)cc5)nc4c3)C2)C1
InChIInChI=1S/C24H26ClN3O2/c1-2-27-11-9-24(15-27)10-12-28(16-24)23(29)18-5-8-21-20(14-18)26-22(30-21)13-17-3-6-19(25)7-4-17/h3-8,14H,2,9-13,15-16H2,1H3/t24-/m1/s1
InChIKeyUUGVHJCJKMCXGF-XMMPIXPASA-N
XLogP4.63
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone (CID 42513877) is [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone is CCN1CC[C@@]2(CCN(C(=O)c3ccc4oc(Cc5ccc(Cl)cc5)nc4c3)C2)C1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
The InChIKey is UUGVHJCJKMCXGF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-2-27-11-9-24(15-27)10-12-28(16-24)23(29)18-5-8-21-20(14-18)26-22(30-21)13-17-3-6-19(25)7-4-17/h3-8,14H,2,9-13,15-16H2,1H3/t24-/m1/s1.
What are the key properties of [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone?
[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone has a molecular weight of 423.94 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-[(5R)-7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone is sourced from PubChem (CID 42513877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).