(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C20H31N3O3 — CID 110201271

IUPAC(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1noc(C)c1CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H31N3O3/c1-14-17(15(2)26-22-14)13-19(24)23-12-8-4-3-7-11-21-20(25)16-9-5-6-10-18(16)23/h16,18H,3-13H2,1-2H3,(H,21,25)/t16-,18+/m1/s1
InChIKeyGNIDJYRAFRXERZ-AEFFLSMTSA-N
MW361.49 g/mol
LogP2.91
Rot. Bonds2

About (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201271) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201271
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1noc(C)c1CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H31N3O3/c1-14-17(15(2)26-22-14)13-19(24)23-12-8-4-3-7-11-21-20(25)16-9-5-6-10-18(16)23/h16,18H,3-13H2,1-2H3,(H,21,25)/t16-,18+/m1/s1
InChIKeyGNIDJYRAFRXERZ-AEFFLSMTSA-N
XLogP2.91
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201271) is (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1noc(C)c1CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is GNIDJYRAFRXERZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14-17(15(2)26-22-14)13-19(24)23-12-8-4-3-7-11-21-20(25)16-9-5-6-10-18(16)23/h16,18H,3-13H2,1-2H3,(H,21,25)/t16-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 361.49 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).