5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C21H22ClN5O3 — CID 137415843

IUPAC5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCn4cccn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H22ClN5O3/c22-14-11-13-12-15(19(28)23-8-10-27-9-4-7-24-27)30-18(13)16-17(14)25-20(29)26-21(16)5-2-1-3-6-21/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,23,28)(H2,25,26,29)
InChIKeyGHSKRFZUBVNCGR-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.01
Rot. Bonds4

About 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137415843) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137415843
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NCCn4cccn4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C21H22ClN5O3/c22-14-11-13-12-15(19(28)23-8-10-27-9-4-7-24-27)30-18(13)16-17(14)25-20(29)26-21(16)5-2-1-3-6-21/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,23,28)(H2,25,26,29)
InChIKeyGHSKRFZUBVNCGR-UHFFFAOYSA-N
XLogP4.01
TPSA101.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137415843) is 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NCCn4cccn4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is GHSKRFZUBVNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c22-14-11-13-12-15(19(28)23-8-10-27-9-4-7-24-27)30-18(13)16-17(14)25-20(29)26-21(16)5-2-1-3-6-21/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,23,28)(H2,25,26,29).
What are the key properties of 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-(2-pyrazol-1-ylethyl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137415843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).