but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one

C18H25N3O5 — CID 70384515

IUPACbut-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
SMILESCN(C)CCC1Cc2ncccc2C(=O)N(C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H21N3O.C4H4O4/c1-16(2)8-6-11-9-13-12(5-4-7-15-13)14(18)17(3)10-11;5-3(6)1-2-4(7)8/h4-5,7,11H,6,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKAHABLGEIGSZND-UHFFFAOYSA-N
MW363.41 g/mol
LogP0.99
Rot. Bonds5

About but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one

but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one (PubChem CID 70384515) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one.

Molecular Properties

Compound Namebut-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
PubChem CID70384515
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namebut-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
SMILESCN(C)CCC1Cc2ncccc2C(=O)N(C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H21N3O.C4H4O4/c1-16(2)8-6-11-9-13-12(5-4-7-15-13)14(18)17(3)10-11;5-3(6)1-2-4(7)8/h4-5,7,11H,6,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyKAHABLGEIGSZND-UHFFFAOYSA-N
XLogP0.99
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one?
The IUPAC name of but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one (CID 70384515) is but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one.
What is the SMILES notation for but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one?
The canonical SMILES for but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one is CN(C)CCC1Cc2ncccc2C(=O)N(C)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one?
The InChIKey is KAHABLGEIGSZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.C4H4O4/c1-16(2)8-6-11-9-13-12(5-4-7-15-13)14(18)17(3)10-11;5-3(6)1-2-4(7)8/h4-5,7,11H,6,8-10H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one?
but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one has a molecular weight of 363.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one is sourced from PubChem (CID 70384515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).