(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C18H25N3O2 — CID 129422245

IUPAC(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H25N3O2/c1-12-10-20(2)16-6-4-3-5-13(16)11-21(12)18(22)19-15-9-14-7-8-17(15)23-14/h3-6,12,14-15,17H,7-11H2,1-2H3,(H,19,22)/t12-,14-,15+,17-/m1/s1
InChIKeyITCHTLCTQHPZPA-JJAZEVLHSA-N
MW315.42 g/mol
LogP2.36
Rot. Bonds1

About (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 129422245) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID129422245
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H25N3O2/c1-12-10-20(2)16-6-4-3-5-13(16)11-21(12)18(22)19-15-9-14-7-8-17(15)23-14/h3-6,12,14-15,17H,7-11H2,1-2H3,(H,19,22)/t12-,14-,15+,17-/m1/s1
InChIKeyITCHTLCTQHPZPA-JJAZEVLHSA-N
XLogP2.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 129422245) is (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C)c2ccccc2CN1C(=O)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is ITCHTLCTQHPZPA-JJAZEVLHSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12-10-20(2)16-6-4-3-5-13(16)11-21(12)18(22)19-15-9-14-7-8-17(15)23-14/h3-6,12,14-15,17H,7-11H2,1-2H3,(H,19,22)/t12-,14-,15+,17-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 129422245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).