tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate

C24H33FN4O4 — CID 167525684

IUPACtert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCc1noc(C)c1-c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)28-22(30)20(16-10-8-6-7-9-11-16)27-23(31)32-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,27,31)(H,26,28,30)/t20-/m0/s1
InChIKeyDVQVRYAOPFCUOE-FQEVSTJZSA-N
MW460.55 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 167525684) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID167525684
Molecular FormulaC24H33FN4O4
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Nametert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCc1noc(C)c1-c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)28-22(30)20(16-10-8-6-7-9-11-16)27-23(31)32-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,27,31)(H,26,28,30)/t20-/m0/s1
InChIKeyDVQVRYAOPFCUOE-FQEVSTJZSA-N
XLogP5.29
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate (CID 167525684) is tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate is Cc1noc(C)c1-c1cnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is DVQVRYAOPFCUOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)28-22(30)20(16-10-8-6-7-9-11-16)27-23(31)32-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,27,31)(H,26,28,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 460.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167525684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).