5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

C22H22ClF2N3O3 — CID 137416721

IUPAC5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4C[C@@H]5[C@H](C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H22ClF2N3O3/c23-14-6-10-7-15(19(29)26-11-8-12-13(9-11)22(12,24)25)31-18(10)16-17(14)27-20(30)28-21(16)4-2-1-3-5-21/h6-7,11-13H,1-5,8-9H2,(H,26,29)(H2,27,28,30)/t11?,12-,13+
InChIKeyFRKAOKQTPJEPGD-YHWZYXNKSA-N
MW449.89 g/mol
LogP5.15
Rot. Bonds2

About 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide

5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416721) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416721
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4C[C@@H]5[C@H](C4)C5(F)F)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C22H22ClF2N3O3/c23-14-6-10-7-15(19(29)26-11-8-12-13(9-11)22(12,24)25)31-18(10)16-17(14)27-20(30)28-21(16)4-2-1-3-5-21/h6-7,11-13H,1-5,8-9H2,(H,26,29)(H2,27,28,30)/t11?,12-,13+
InChIKeyFRKAOKQTPJEPGD-YHWZYXNKSA-N
XLogP5.15
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416721) is 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NC4C[C@@H]5[C@H](C4)C5(F)F)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is FRKAOKQTPJEPGD-YHWZYXNKSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c23-14-6-10-7-15(19(29)26-11-8-12-13(9-11)22(12,24)25)31-18(10)16-17(14)27-20(30)28-21(16)4-2-1-3-5-21/h6-7,11-13H,1-5,8-9H2,(H,26,29)(H2,27,28,30)/t11?,12-,13+.
What are the key properties of 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 5.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).