[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate

C27H31FN4O5 — CID 146205054

IUPAC[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(C)OC(=O)N(C=O)CC(=O)N1Cc2ccc(F)cc2CC[C@@H]1C
InChIInChI=1S/C27H31FN4O5/c1-17-4-5-18-12-21(28)7-6-20(18)14-32(17)24(34)15-31(16-33)26(36)37-27(2)11-10-19-13-22(8-9-23(19)27)30-25(35)29-3/h6-9,12-13,16-17H,4-5,10-11,14-15H2,1-3H3,(H2,29,30,35)/t17-,27-/m0/s1
InChIKeyDWZNDFFSRBFIEU-SOKVYYICSA-N
MW510.57 g/mol
LogP3.70
Rot. Bonds5

About [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate

[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate (PubChem CID 146205054) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate.

Molecular Properties

Compound Name[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate
PubChem CID146205054
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Name[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]2(C)OC(=O)N(C=O)CC(=O)N1Cc2ccc(F)cc2CC[C@@H]1C
InChIInChI=1S/C27H31FN4O5/c1-17-4-5-18-12-21(28)7-6-20(18)14-32(17)24(34)15-31(16-33)26(36)37-27(2)11-10-19-13-22(8-9-23(19)27)30-25(35)29-3/h6-9,12-13,16-17H,4-5,10-11,14-15H2,1-3H3,(H2,29,30,35)/t17-,27-/m0/s1
InChIKeyDWZNDFFSRBFIEU-SOKVYYICSA-N
XLogP3.70
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate?
The IUPAC name of [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate (CID 146205054) is [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate.
What is the SMILES notation for [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate?
The canonical SMILES for [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate is CNC(=O)Nc1ccc2c(c1)CC[C@]2(C)OC(=O)N(C=O)CC(=O)N1Cc2ccc(F)cc2CC[C@@H]1C.
What is the InChIKey of [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate?
The InChIKey is DWZNDFFSRBFIEU-SOKVYYICSA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-17-4-5-18-12-21(28)7-6-20(18)14-32(17)24(34)15-31(16-33)26(36)37-27(2)11-10-19-13-22(8-9-23(19)27)30-25(35)29-3/h6-9,12-13,16-17H,4-5,10-11,14-15H2,1-3H3,(H2,29,30,35)/t17-,27-/m0/s1.
What are the key properties of [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate?
[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate has a molecular weight of 510.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate is sourced from PubChem (CID 146205054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).