(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C14H19N3O — CID 58688252

IUPAC(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1C(=O)N[C@H]1CCN[C@H](C)CN21
InChIInChI=1S/C14H19N3O/c1-9-4-3-5-11-13(9)14(18)16-12-6-7-15-10(2)8-17(11)12/h3-5,10,12,15H,6-8H2,1-2H3,(H,16,18)/t10-,12-/m1/s1
InChIKeyDPGOGRGOBASJRU-ZYHUDNBSSA-N
MW245.33 g/mol
LogP1.25
Rot. Bonds

About (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 58688252) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID58688252
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1C(=O)N[C@H]1CCN[C@H](C)CN21
InChIInChI=1S/C14H19N3O/c1-9-4-3-5-11-13(9)14(18)16-12-6-7-15-10(2)8-17(11)12/h3-5,10,12,15H,6-8H2,1-2H3,(H,16,18)/t10-,12-/m1/s1
InChIKeyDPGOGRGOBASJRU-ZYHUDNBSSA-N
XLogP1.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 58688252) is (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is Cc1cccc2c1C(=O)N[C@H]1CCN[C@H](C)CN21.
What is the InChIKey of (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is DPGOGRGOBASJRU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-4-3-5-11-13(9)14(18)16-12-6-7-15-10(2)8-17(11)12/h3-5,10,12,15H,6-8H2,1-2H3,(H,16,18)/t10-,12-/m1/s1.
What are the key properties of (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
(2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 245.33 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5aR)-2,8-dimethyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 58688252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).