7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C19H25N3O3 — CID 99622294

IUPAC7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CC[C@H]4OCCC[C@@H]4C3)ccc21
InChIInChI=1S/C19H25N3O3/c1-21-8-7-18(23)20-15-11-13(4-5-16(15)21)19(24)22-9-6-17-14(12-22)3-2-10-25-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyVPUOVEXXLBXQNQ-RHSMWYFYSA-N
MW343.43 g/mol
LogP2.11
Rot. Bonds1

About 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 99622294) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID99622294
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CC[C@H]4OCCC[C@@H]4C3)ccc21
InChIInChI=1S/C19H25N3O3/c1-21-8-7-18(23)20-15-11-13(4-5-16(15)21)19(24)22-9-6-17-14(12-22)3-2-10-25-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyVPUOVEXXLBXQNQ-RHSMWYFYSA-N
XLogP2.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 99622294) is 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CN1CCC(=O)Nc2cc(C(=O)N3CC[C@H]4OCCC[C@@H]4C3)ccc21.
What is the InChIKey of 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is VPUOVEXXLBXQNQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-8-7-18(23)20-15-11-13(4-5-16(15)21)19(24)22-9-6-17-14(12-22)3-2-10-25-17/h4-5,11,14,17H,2-3,6-10,12H2,1H3,(H,20,23)/t14-,17-/m1/s1.
What are the key properties of 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 343.43 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 99622294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).