tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate

C21H19FN2O5 — CID 87046030

IUPACtert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1F
InChIInChI=1S/C21H19FN2O5/c1-21(2,3)29-20(27)24-16-11-13(8-9-15(16)22)23-18(25)14-10-12-6-4-5-7-17(12)28-19(14)26/h4-11H,1-3H3,(H,23,25)(H,24,27)
InChIKeyCSIGRWCEBCYVAH-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate (PubChem CID 87046030) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
PubChem CID87046030
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Nametert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1F
InChIInChI=1S/C21H19FN2O5/c1-21(2,3)29-20(27)24-16-11-13(8-9-15(16)22)23-18(25)14-10-12-6-4-5-7-17(12)28-19(14)26/h4-11H,1-3H3,(H,23,25)(H,24,27)
InChIKeyCSIGRWCEBCYVAH-UHFFFAOYSA-N
XLogP4.53
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate
CID 86970315
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
tert-butyl N-[2-fluoro-5-[[2-(thiophene-3-carbonylamino)benzoyl]amino]phenyl]carbamate
CID 55969188
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
6-methoxy-N-naphthalen-2-yl-2-oxochromene-3-carboxamide
CID 16645470
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxochromene-3-carboxamide
CID 110745312
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate (CID 87046030) is tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate?
The InChIKey is CSIGRWCEBCYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-21(2,3)29-20(27)24-16-11-13(8-9-15(16)22)23-18(25)14-10-12-6-4-5-7-17(12)28-19(14)26/h4-11H,1-3H3,(H,23,25)(H,24,27).
What are the key properties of tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate has a molecular weight of 398.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 87046030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).