(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H23N5O3 — CID 154823475

IUPAC(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccccc4-n4cncn4)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H23N5O3/c1-13(2)16-10-28-20-7-8-23(17(20)9-18(26)25(16)20)19(27)14-5-3-4-6-15(14)24-12-21-11-22-24/h3-6,11-13,16-17H,7-10H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyUXVLXRLXOAWZCO-QKLQHJQFSA-N
MW381.44 g/mol
LogP1.47
Rot. Bonds3

About (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823475) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154823475
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccccc4-n4cncn4)[C@@H]2CC(=O)N13
InChIInChI=1S/C20H23N5O3/c1-13(2)16-10-28-20-7-8-23(17(20)9-18(26)25(16)20)19(27)14-5-3-4-6-15(14)24-12-21-11-22-24/h3-6,11-13,16-17H,7-10H2,1-2H3/t16-,17+,20-/m0/s1
InChIKeyUXVLXRLXOAWZCO-QKLQHJQFSA-N
XLogP1.47
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Related Compounds

(1S,4R,8R)-9-(2-methoxypyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823419
(1S,4R,8R)-9-[2-(2-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501396
(1S,4R,8R)-9-[2-(methylamino)pyridine-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824054
(1S,4R,8R)-9-(1-methyl-5-phenylpyrazole-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821829
(1S,4R,8R)-9-(1-methyl-6-oxopyridine-3-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816544
(1S,4R,8R)-4-propan-2-yl-9-(1H-pyrrole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823027
(1S,4R,8R)-9-(3,4-difluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821626
1-methyl-5-[(1S,4R,8R)-6-oxo-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]pyrimidine-2,4-dione
CID 154821495
(1S,4R,8R)-9-[(E)-3-phenylprop-2-enoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819952
(1S,4R,8R)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504129
(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822653
(1S,4R,8R)-9-(4-methoxy-1H-indole-2-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509049

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823475) is (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccccc4-n4cncn4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is UXVLXRLXOAWZCO-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(2)16-10-28-20-7-8-23(17(20)9-18(26)25(16)20)19(27)14-5-3-4-6-15(14)24-12-21-11-22-24/h3-6,11-13,16-17H,7-10H2,1-2H3/t16-,17+,20-/m0/s1.
What are the key properties of (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 381.44 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-4-propan-2-yl-9-[2-(1,2,4-triazol-1-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).