3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C21H22F2N2O5 — CID 139340331

IUPAC3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOCCCOC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C21H22F2N2O5/c1-28-9-3-10-30-21(27)25-18-8-11-29-19-14(18)4-2-5-15(19)20(26)24-13-6-7-16(22)17(23)12-13/h2,4-7,12,18H,3,8-11H2,1H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyIAUPHIYLOJGPCW-SFHVURJKSA-N
MW420.41 g/mol
LogP3.80
Rot. Bonds7

About 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 139340331) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID139340331
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOCCCOC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C21H22F2N2O5/c1-28-9-3-10-30-21(27)25-18-8-11-29-19-14(18)4-2-5-15(19)20(26)24-13-6-7-16(22)17(23)12-13/h2,4-7,12,18H,3,8-11H2,1H3,(H,24,26)(H,25,27)/t18-/m0/s1
InChIKeyIAUPHIYLOJGPCW-SFHVURJKSA-N
XLogP3.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
1-pyridin-2-ylethyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139328578
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
N-(3,4-difluorophenyl)-4-[(2-methylpyrazol-3-yl)methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348432
(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;(1-methylpyrazol-3-yl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;(1-methylpyrazol-3-yl)methyl imidazole-1-carboxylate;hydrochloride
CID 161401572
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
(4S)-4-amino-N-(3,4-difluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;4-chloropyrimidine;(4S)-N-(3,4-difluorophenyl)-4-(pyrimidin-4-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 158806797
N-(3,4-difluorophenyl)-4-(1-pyridin-4-ylethoxy)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348428
methyl N-[(4S)-5-fluoro-8-[(4-fluoro-3-methoxyphenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340241
[8-[(3,4-difluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348569
N-(3,4-difluorophenyl)-4-pyridin-3-yl-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348376
(4S)-4-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348603

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 139340331) is 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is COCCCOC(=O)N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is IAUPHIYLOJGPCW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-28-9-3-10-30-21(27)25-18-8-11-29-19-14(18)4-2-5-15(19)20(26)24-13-6-7-16(22)17(23)12-13/h2,4-7,12,18H,3,8-11H2,1H3,(H,24,26)(H,25,27)/t18-/m0/s1.
What are the key properties of 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 420.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 139340331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).