9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one

C25H25ClN4O2 — CID 67251896

IUPAC9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3nc4ccc(Cl)cc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIInChI=1S/C25H25ClN4O2/c26-18-6-7-21-22(15-18)32-24(28-21)29-13-10-25(11-14-29)9-2-5-23(31)30(25)16-17-3-1-4-20-19(17)8-12-27-20/h1,3-4,6-8,12,15,27H,2,5,9-11,13-14,16H2
InChIKeyCFOAWEGRMUFFPB-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.51
Rot. Bonds3

About 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one

9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 67251896) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID67251896
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3nc4ccc(Cl)cc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIInChI=1S/C25H25ClN4O2/c26-18-6-7-21-22(15-18)32-24(28-21)29-13-10-25(11-14-29)9-2-5-23(31)30(25)16-17-3-1-4-20-19(17)8-12-27-20/h1,3-4,6-8,12,15,27H,2,5,9-11,13-14,16H2
InChIKeyCFOAWEGRMUFFPB-UHFFFAOYSA-N
XLogP5.51
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one (CID 67251896) is 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3nc4ccc(Cl)cc4o3)CC2)N1Cc1cccc2[nH]ccc12.
What is the InChIKey of 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is CFOAWEGRMUFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-18-6-7-21-22(15-18)32-24(28-21)29-13-10-25(11-14-29)9-2-5-23(31)30(25)16-17-3-1-4-20-19(17)8-12-27-20/h1,3-4,6-8,12,15,27H,2,5,9-11,13-14,16H2.
What are the key properties of 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one?
9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 448.95 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67251896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).