1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine

C20H18FN5O2 — CID 22845493

IUPAC1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C#N)/C(N)=N/c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C20H18FN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/t17-,18+/m0/s1
InChIKeyVYGSTTAVXNRVON-ZWKOTPCHSA-N
MW379.40 g/mol
LogP2.70
Rot. Bonds2

About 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine

1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine (PubChem CID 22845493) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine
PubChem CID22845493
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](N(C#N)/C(N)=N/c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C20H18FN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/t17-,18+/m0/s1
InChIKeyVYGSTTAVXNRVON-ZWKOTPCHSA-N
XLogP2.70
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine?
The IUPAC name of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine (CID 22845493) is 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine.
What is the SMILES notation for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine?
The canonical SMILES for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine is CC1(C)Oc2ccc(C#N)cc2[C@H](N(C#N)/C(N)=N/c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine?
The InChIKey is VYGSTTAVXNRVON-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-20(2)18(27)17(15-9-12(10-22)3-8-16(15)28-20)26(11-23)19(24)25-14-6-4-13(21)5-7-14/h3-9,17-18,27H,1-2H3,(H2,24,25)/t17-,18+/m0/s1.
What are the key properties of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine?
1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine has a molecular weight of 379.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine is sourced from PubChem (CID 22845493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).