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

C22H28N4O2 — CID 154820633

IUPAC(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4cnn(Cc5ccccc5)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C22H28N4O2/c1-16(2)19-15-28-22-8-9-24(20(22)10-21(27)26(19)22)12-18-11-23-25(14-18)13-17-6-4-3-5-7-17/h3-7,11,14,16,19-20H,8-10,12-13,15H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyDNXCRMZWPYJPDJ-VWPQPMDRSA-N
MW380.49 g/mol
LogP2.49
Rot. Bonds5

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

(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154820633) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154820633
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4cnn(Cc5ccccc5)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C22H28N4O2/c1-16(2)19-15-28-22-8-9-24(20(22)10-21(27)26(19)22)12-18-11-23-25(14-18)13-17-6-4-3-5-7-17/h3-7,11,14,16,19-20H,8-10,12-13,15H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyDNXCRMZWPYJPDJ-VWPQPMDRSA-N
XLogP2.49
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,4R,8R)-4-propan-2-yl-9-(quinolin-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155498191
(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823744
(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822882
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154571867
(1S,4R,8R)-9-[(3-methyl-1-benzofuran-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154815988
(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508314
(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818301
(1S,4R,8R)-9-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155510061
(1S,4R,8R)-9-(naphthalene-1-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493026
(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-[3-(3-hydroxyphenyl)propanoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500745
(1S,4R,8R)-9-[2-(4-fluorophenyl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503567

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154820633) is (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(Cc4cnn(Cc5ccccc5)c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is DNXCRMZWPYJPDJ-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(2)19-15-28-22-8-9-24(20(22)10-21(27)26(19)22)12-18-11-23-25(14-18)13-17-6-4-3-5-7-17/h3-7,11,14,16,19-20H,8-10,12-13,15H2,1-2H3/t19-,20+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 380.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154820633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).