tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate

C16H16ClF2N3O4 — CID 11440606

IUPACtert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(F)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C16H16ClF2N3O4/c1-16(2,3)26-14(24)20-22-13(23)8-6-9(18)11(19)10(17)12(8)21(15(22)25)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,20,24)
InChIKeyDPJBLEWIPBSVRY-UHFFFAOYSA-N
MW387.77 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate

tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate (PubChem CID 11440606) has the molecular formula C16H16ClF2N3O4 and a molecular weight of 387.77 g/mol. Its IUPAC name is tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
PubChem CID11440606
Molecular FormulaC16H16ClF2N3O4
Molecular Weight387.77 g/mol
Exact Mass387.08
IUPAC Nametert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(F)c(Cl)c2n(C2CC2)c1=O
InChIInChI=1S/C16H16ClF2N3O4/c1-16(2,3)26-14(24)20-22-13(23)8-6-9(18)11(19)10(17)12(8)21(15(22)25)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,20,24)
InChIKeyDPJBLEWIPBSVRY-UHFFFAOYSA-N
XLogP2.91
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate (CID 11440606) is tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate is CC(C)(C)OC(=O)Nn1c(=O)c2cc(F)c(F)c(Cl)c2n(C2CC2)c1=O.
What is the InChIKey of tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate?
The InChIKey is DPJBLEWIPBSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O4/c1-16(2,3)26-14(24)20-22-13(23)8-6-9(18)11(19)10(17)12(8)21(15(22)25)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate?
tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate has a molecular weight of 387.77 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-chloro-1-cyclopropyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)carbamate is sourced from PubChem (CID 11440606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).