4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

C25H21NO5 — CID 22057810

IUPAC4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)N(C1c3ccccc3-c3ccccc31)C(=O)C(C)O2
InChIInChI=1S/C25H21NO5/c1-14-24(27)26(23(25(28)29)20-13-15(30-2)11-12-21(20)31-14)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-14,22-23H,1-2H3,(H,28,29)
InChIKeyDRKNRSVCPGCLIT-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.20
Rot. Bonds3

About 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid

4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057810) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057810
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)N(C1c3ccccc3-c3ccccc31)C(=O)C(C)O2
InChIInChI=1S/C25H21NO5/c1-14-24(27)26(23(25(28)29)20-13-15(30-2)11-12-21(20)31-14)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-14,22-23H,1-2H3,(H,28,29)
InChIKeyDRKNRSVCPGCLIT-UHFFFAOYSA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid with MolForge

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Related Compounds

(4bR,10S)-8-methoxy-10-methyl-4b,10-dihydroisoindolo[1,2-b][1,3]benzoxazin-12-one
CID 51688704
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
N-(4-methoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683224
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057810) is 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is COc1ccc2c(c1)C(C(=O)O)N(C1c3ccccc3-c3ccccc31)C(=O)C(C)O2.
What is the InChIKey of 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is DRKNRSVCPGCLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-14-24(27)26(23(25(28)29)20-13-15(30-2)11-12-21(20)31-14)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22/h3-14,22-23H,1-2H3,(H,28,29).
What are the key properties of 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid?
4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-yl)-7-methoxy-2-methyl-3-oxo-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).