4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide

C27H29N3O4 — CID 20909195

IUPAC4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide
SMILESCCCOc1ccc(CNC(=O)CCCN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1
InChIInChI=1S/C27H29N3O4/c1-3-16-33-21-11-9-20(10-12-21)18-29-25(31)7-5-15-30-23-17-19(2)8-13-24(23)34-26-22(27(30)32)6-4-14-28-26/h4,6,8-14,17H,3,5,7,15-16,18H2,1-2H3,(H,29,31)
InChIKeyNKILBATTXSXLIN-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.03
Rot. Bonds9

About 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide

4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide (PubChem CID 20909195) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide
PubChem CID20909195
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide
SMILESCCCOc1ccc(CNC(=O)CCCN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1
InChIInChI=1S/C27H29N3O4/c1-3-16-33-21-11-9-20(10-12-21)18-29-25(31)7-5-15-30-23-17-19(2)8-13-24(23)34-26-22(27(30)32)6-4-14-28-26/h4,6,8-14,17H,3,5,7,15-16,18H2,1-2H3,(H,29,31)
InChIKeyNKILBATTXSXLIN-UHFFFAOYSA-N
XLogP5.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide with MolForge

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Related Compounds

N-benzyl-4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)butanamide
CID 20909169
3-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 46275520
N-[2-(cyclohexen-1-yl)ethyl]-3-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)propanamide
CID 46275526
N-(2,4-dimethylphenyl)-2-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908998
2-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-methylphenyl)acetamide
CID 20908997
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
N-(2,3-dimethylphenyl)-2-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908990
4-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 20909159
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207
2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 20886493

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide (CID 20909195) is 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide is CCCOc1ccc(CNC(=O)CCCN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1.
What is the InChIKey of 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide?
The InChIKey is NKILBATTXSXLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-16-33-21-11-9-20(10-12-21)18-29-25(31)7-5-15-30-23-17-19(2)8-13-24(23)34-26-22(27(30)32)6-4-14-28-26/h4,6,8-14,17H,3,5,7,15-16,18H2,1-2H3,(H,29,31).
What are the key properties of 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide?
4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide has a molecular weight of 459.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-propoxyphenyl)methyl]butanamide is sourced from PubChem (CID 20909195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).