N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide

C14H17N5O3 — CID 134458854

IUPACN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide
SMILES[H]/N=C(\N=C)C(=O)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O
InChIInChI=1S/C14H17N5O3/c1-16-12(15)13(21)17-9-5-4-8-7-18(2)11(20)6-10(8)19(3)14(9)22/h6-7,9,15H,1,4-5H2,2-3H3,(H,17,21)/b15-12-/t9-/m0/s1
InChIKeyQWOYKWRLIWQACN-YHMWOKNVSA-N
MW303.32 g/mol
LogP-0.54
Rot. Bonds1

About N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide

N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide (PubChem CID 134458854) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide
PubChem CID134458854
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide
SMILES[H]/N=C(\N=C)C(=O)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O
InChIInChI=1S/C14H17N5O3/c1-16-12(15)13(21)17-9-5-4-8-7-18(2)11(20)6-10(8)19(3)14(9)22/h6-7,9,15H,1,4-5H2,2-3H3,(H,17,21)/b15-12-/t9-/m0/s1
InChIKeyQWOYKWRLIWQACN-YHMWOKNVSA-N
XLogP-0.54
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide?
The IUPAC name of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide (CID 134458854) is N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide.
What is the SMILES notation for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide?
The canonical SMILES for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide is [H]/N=C(\N=C)C(=O)N[C@H]1CCc2cn(C)c(=O)cc2N(C)C1=O.
What is the InChIKey of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide?
The InChIKey is QWOYKWRLIWQACN-YHMWOKNVSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-16-12(15)13(21)17-9-5-4-8-7-18(2)11(20)6-10(8)19(3)14(9)22/h6-7,9,15H,1,4-5H2,2-3H3,(H,17,21)/b15-12-/t9-/m0/s1.
What are the key properties of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide?
N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide has a molecular weight of 303.32 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-2-imino-2-(methylideneamino)acetamide is sourced from PubChem (CID 134458854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).