N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H37F2N5O5 — CID 167425198

IUPACN-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(F)(F)C(=O)NC(C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)CC1OCCCNC1=O)C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)
InChIKeyKHTKEAXHDUMOQV-UHFFFAOYSA-N
MW549.62 g/mol
LogP1.13
Rot. Bonds7

About N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425198) has the molecular formula C27H37F2N5O5 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167425198
Molecular FormulaC27H37F2N5O5
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC NameN-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(F)(F)C(=O)NC(C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)CC1OCCCNC1=O)C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)
InChIKeyKHTKEAXHDUMOQV-UHFFFAOYSA-N
XLogP1.13
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425198) is N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(F)(F)C(=O)NC(C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)CC1OCCCNC1=O)C(C)(C)C.
What is the InChIKey of N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is KHTKEAXHDUMOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38).
What are the key properties of N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(3-oxo-1,4-oxazepan-2-yl)ethyl]-4-[2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).