N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide

C24H22FN3O4 — CID 20929105

IUPACN-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
SMILESCOc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1F)C2
InChIInChI=1S/C24H22FN3O4/c1-31-20-10-4-7-17-15-28(19-9-5-13-26-24(19)32-23(17)20)22(30)12-11-21(29)27-14-16-6-2-3-8-18(16)25/h2-10,13H,11-12,14-15H2,1H3,(H,27,29)
InChIKeyTUIRCACGBZVQEV-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.96
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide

N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide (PubChem CID 20929105) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
PubChem CID20929105
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
SMILESCOc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1F)C2
InChIInChI=1S/C24H22FN3O4/c1-31-20-10-4-7-17-15-28(19-9-5-13-26-24(19)32-23(17)20)22(30)12-11-21(29)27-14-16-6-2-3-8-18(16)25/h2-10,13H,11-12,14-15H2,1H3,(H,27,29)
InChIKeyTUIRCACGBZVQEV-UHFFFAOYSA-N
XLogP3.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929064
N-butan-2-yl-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929085
N-[(2-methylphenyl)methyl]-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929069
N-(furan-2-ylmethyl)-4-oxo-4-(6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)butanamide
CID 20929035
4-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-[(2-methoxyphenyl)methyl]-4-oxobutanamide
CID 46279545
N-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 40600143
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109020713
5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide
CID 20940391
3-(2-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38534369
N-[(2-fluorophenyl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330856
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,6-dimethoxybenzamide
CID 112992471
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110071059

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide (CID 20929105) is N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide is COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccccc1F)C2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide?
The InChIKey is TUIRCACGBZVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-31-20-10-4-7-17-15-28(19-9-5-13-26-24(19)32-23(17)20)22(30)12-11-21(29)27-14-16-6-2-3-8-18(16)25/h2-10,13H,11-12,14-15H2,1H3,(H,27,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide?
N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide has a molecular weight of 435.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide is sourced from PubChem (CID 20929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).