2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide

C29H23N3O4 — CID 87944537

IUPAC2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide
SMILESCc1cccc2c1N(C1C#CN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2
InChIInChI=1S/C29H23N3O4/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34/h2-10,15,21H,11,13,16-17H2,1H3,(H,30,33)
InChIKeyADZQBBXMKASNKF-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.34
Rot. Bonds4

About 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide

2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide (PubChem CID 87944537) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide
PubChem CID87944537
Molecular FormulaC29H23N3O4
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide
SMILESCc1cccc2c1N(C1C#CN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2
InChIInChI=1S/C29H23N3O4/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34/h2-10,15,21H,11,13,16-17H2,1H3,(H,30,33)
InChIKeyADZQBBXMKASNKF-UHFFFAOYSA-N
XLogP4.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide?
The IUPAC name of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide (CID 87944537) is 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide.
What is the SMILES notation for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide?
The canonical SMILES for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide is Cc1cccc2c1N(C1C#CN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2.
What is the InChIKey of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide?
The InChIKey is ADZQBBXMKASNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-18-5-4-6-19-17-36-29(35)32(27(18)19)21-11-13-31(14-12-21)16-26(33)30-20-9-10-24-25(15-20)22-7-2-3-8-23(22)28(24)34/h2-10,15,21H,11,13,16-17H2,1H3,(H,30,33).
What are the key properties of 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide?
2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide has a molecular weight of 477.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)-5,6-didehydro-3,4-dihydro-2H-pyridin-1-yl]-N-(9-oxofluoren-3-yl)acetamide is sourced from PubChem (CID 87944537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).