N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide

C21H30FN3O2 — CID 95552265

IUPACN-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
SMILESCC(C)[C@@H]1CN(CCC(=O)NC2CC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-15(2)19-14-24(11-9-20(26)23-18-7-8-18)12-10-21(27)25(19)13-16-3-5-17(22)6-4-16/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyIGVAXQZXTBONPZ-IBGZPJMESA-N
MW375.49 g/mol
LogP2.55
Rot. Bonds7

About N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide

N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide (PubChem CID 95552265) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
PubChem CID95552265
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC NameN-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide
SMILESCC(C)[C@@H]1CN(CCC(=O)NC2CC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-15(2)19-14-24(11-9-20(26)23-18-7-8-18)12-10-21(27)25(19)13-16-3-5-17(22)6-4-16/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyIGVAXQZXTBONPZ-IBGZPJMESA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide (CID 95552265) is N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide is CC(C)[C@@H]1CN(CCC(=O)NC2CC2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide?
The InChIKey is IGVAXQZXTBONPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-15(2)19-14-24(11-9-20(26)23-18-7-8-18)12-10-21(27)25(19)13-16-3-5-17(22)6-4-16/h3-6,15,18-19H,7-14H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide?
N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide has a molecular weight of 375.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 95552265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).