tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate

C31H31F2N3O5 — CID 169268694

IUPACtert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(=O)NNC(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C31H31F2N3O5/c1-16-14-20(28-21(15-16)26(37)17(2)27(40-28)19-10-8-7-9-11-19)18(3)34-23-13-12-22(32)25(33)24(23)29(38)35-36-30(39)41-31(4,5)6/h7-15,18,34H,1-6H3,(H,35,38)(H,36,39)/t18-/m1/s1
InChIKeyFRYNGMHPWGSGHO-GOSISDBHSA-N
MW563.60 g/mol
LogP6.70
Rot. Bonds5

About tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate

tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate (PubChem CID 169268694) has the molecular formula C31H31F2N3O5 and a molecular weight of 563.60 g/mol. Its IUPAC name is tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
PubChem CID169268694
Molecular FormulaC31H31F2N3O5
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Nametert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(=O)NNC(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C31H31F2N3O5/c1-16-14-20(28-21(15-16)26(37)17(2)27(40-28)19-10-8-7-9-11-19)18(3)34-23-13-12-22(32)25(33)24(23)29(38)35-36-30(39)41-31(4,5)6/h7-15,18,34H,1-6H3,(H,35,38)(H,36,39)/t18-/m1/s1
InChIKeyFRYNGMHPWGSGHO-GOSISDBHSA-N
XLogP6.70
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide
CID 174170772
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate
CID 170339335
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-methoxypyridine-2-carboxamide
CID 169270791
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate (CID 169268694) is tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate is Cc1cc([C@@H](C)Nc2ccc(F)c(F)c2C(=O)NNC(=O)OC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate?
The InChIKey is FRYNGMHPWGSGHO-GOSISDBHSA-N. The full InChI is InChI=1S/C31H31F2N3O5/c1-16-14-20(28-21(15-16)26(37)17(2)27(40-28)19-10-8-7-9-11-19)18(3)34-23-13-12-22(32)25(33)24(23)29(38)35-36-30(39)41-31(4,5)6/h7-15,18,34H,1-6H3,(H,35,38)(H,36,39)/t18-/m1/s1.
What are the key properties of tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate?
tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate has a molecular weight of 563.60 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate is sourced from PubChem (CID 169268694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).