tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate

C20H23ClFN5O5 — CID 140504615

IUPACtert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(N3CC/C(=N/O)C3)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C20H23ClFN5O5/c1-20(2,3)32-18(29)23-27-17(28)12-8-13(22)16(25-7-6-10(9-25)24-31)14(21)15(12)26(19(27)30)11-4-5-11/h8,11,31H,4-7,9H2,1-3H3,(H,23,29)/b24-10-
InChIKeyFXIZDZNYLYNYPL-VROXFSQNSA-N
MW467.89 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate

tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate (PubChem CID 140504615) has the molecular formula C20H23ClFN5O5 and a molecular weight of 467.89 g/mol. Its IUPAC name is tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
PubChem CID140504615
Molecular FormulaC20H23ClFN5O5
Molecular Weight467.89 g/mol
Exact Mass467.14
IUPAC Nametert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(N3CC/C(=N/O)C3)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C20H23ClFN5O5/c1-20(2,3)32-18(29)23-27-17(28)12-8-13(22)16(25-7-6-10(9-25)24-31)14(21)15(12)26(19(27)30)11-4-5-11/h8,11,31H,4-7,9H2,1-3H3,(H,23,29)/b24-10-
InChIKeyFXIZDZNYLYNYPL-VROXFSQNSA-N
XLogP2.81
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
CID 11440606
tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
CID 69070387
tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[3-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate
CID 69071914
tert-butyl N-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-4-fluoropyrrolidin-3-yl]carbamate
CID 69074700
tert-butyl N-[(1R)-1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]carbamate
CID 69074390
3-amino-7-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 69075743
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 70418522
8-chloro-6-fluoro-1-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 54094175
tert-butyl N-[2-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 58944933
3-amino-8-chloro-1-cyclopropyl-7-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-fluoroquinazoline-2,4-dione
CID 11153221
3-amino-7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoroquinazoline-2,4-dione
CID 20792067
tert-butyl N-[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-cyanoethyl]carbamate
CID 69449387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate (CID 140504615) is tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate is CC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(N3CC/C(=N/O)C3)c(Cl)c2n(C2CC2)c1=O.
What is the InChIKey of tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate?
The InChIKey is FXIZDZNYLYNYPL-VROXFSQNSA-N. The full InChI is InChI=1S/C20H23ClFN5O5/c1-20(2,3)32-18(29)23-27-17(28)12-8-13(22)16(25-7-6-10(9-25)24-31)14(21)15(12)26(19(27)30)11-4-5-11/h8,11,31H,4-7,9H2,1-3H3,(H,23,29)/b24-10-.
What are the key properties of tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate?
tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate has a molecular weight of 467.89 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-chloro-1-cyclopropyl-6-fluoro-7-[(3Z)-3-hydroxyiminopyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamate is sourced from PubChem (CID 140504615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).