N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

C18H27F3N4O3 — CID 154812651

IUPACN-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(CCCC(F)(F)F)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C18H27F3N4O3/c1-11(26)22-13-7-14-9-24(6-2-5-18(19,20)21)10-15(17(28)25(14)8-13)23-16(27)12-3-4-12/h12-15H,2-10H2,1H3,(H,22,26)(H,23,27)/t13-,14-,15-/m0/s1
InChIKeyRYMFOQLYXSNIOA-KKUMJFAQSA-N
MW404.43 g/mol
LogP0.64
Rot. Bonds6

About N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide

N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (PubChem CID 154812651) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
PubChem CID154812651
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC NameN-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
SMILESCC(=O)N[C@H]1C[C@H]2CN(CCCC(F)(F)F)C[C@H](NC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C18H27F3N4O3/c1-11(26)22-13-7-14-9-24(6-2-5-18(19,20)21)10-15(17(28)25(14)8-13)23-16(27)12-3-4-12/h12-15H,2-10H2,1H3,(H,22,26)(H,23,27)/t13-,14-,15-/m0/s1
InChIKeyRYMFOQLYXSNIOA-KKUMJFAQSA-N
XLogP0.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide (CID 154812651) is N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is CC(=O)N[C@H]1C[C@H]2CN(CCCC(F)(F)F)C[C@H](NC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
The InChIKey is RYMFOQLYXSNIOA-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-11(26)22-13-7-14-9-24(6-2-5-18(19,20)21)10-15(17(28)25(14)8-13)23-16(27)12-3-4-12/h12-15H,2-10H2,1H3,(H,22,26)(H,23,27)/t13-,14-,15-/m0/s1.
What are the key properties of N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide?
N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide has a molecular weight of 404.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,8S,9aS)-8-acetamido-5-oxo-2-(4,4,4-trifluorobutyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154812651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).