8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C19H20N4O3 — CID 146074011

IUPAC8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCn1cccc1C(=O)N1CCCN2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C19H20N4O3/c1-20-10-5-9-15(20)17(24)21-11-6-12-22-16(13-21)18(25)23(19(22)26)14-7-3-2-4-8-14/h2-5,7-10,16H,6,11-13H2,1H3
InChIKeyLRZZWSSAECDGOU-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.71
Rot. Bonds2

About 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146074011) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146074011
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCn1cccc1C(=O)N1CCCN2C(=O)N(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C19H20N4O3/c1-20-10-5-9-15(20)17(24)21-11-6-12-22-16(13-21)18(25)23(19(22)26)14-7-3-2-4-8-14/h2-5,7-10,16H,6,11-13H2,1H3
InChIKeyLRZZWSSAECDGOU-UHFFFAOYSA-N
XLogP1.71
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009
(8aS)-2-phenyl-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7673948
8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146074014
2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
CID 9419774
N-(4-acetylphenyl)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 78522899
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
1-[(3S)-4-(1-methylpyrrole-2-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124956509
[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 110109648
2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813515
N-[(7S,8aR)-1,3-dioxo-2-(4-propan-2-ylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-methylpyrrole-2-carboxamide
CID 162812379
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119580519
1-(1-methylpyrrole-2-carbonyl)-N-pyridin-2-ylpiperidine-3-carboxamide
CID 126799508

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146074011) is 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is Cn1cccc1C(=O)N1CCCN2C(=O)N(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is LRZZWSSAECDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-20-10-5-9-15(20)17(24)21-11-6-12-22-16(13-21)18(25)23(19(22)26)14-7-3-2-4-8-14/h2-5,7-10,16H,6,11-13H2,1H3.
What are the key properties of 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 352.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrrole-2-carbonyl)-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146074011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).