(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol

C23H24ClFN4O2 — CID 164933537

IUPAC(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1ccc(C)n1[C@H]1[C@H](O)[C@H](O)C2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C23H24ClFN4O2/c1-11-3-4-18(27-2)29(11)19-14-10-23(14,21(31)20(19)30)6-5-12-7-16(25)13-9-15(24)22(26)28-17(13)8-12/h3-4,7-9,14,19-21,30-31H,2,5-6,10H2,1H3,(H2,26,28)/t14-,19-,20+,21+,23?/m1/s1
InChIKeyLWMWOWICSJPEQQ-IFWNXUPCSA-N
MW442.92 g/mol
LogP3.97
Rot. Bonds5

About (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol

(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 164933537) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID164933537
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESC=Nc1ccc(C)n1[C@H]1[C@H](O)[C@H](O)C2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12
InChIInChI=1S/C23H24ClFN4O2/c1-11-3-4-18(27-2)29(11)19-14-10-23(14,21(31)20(19)30)6-5-12-7-16(25)13-9-15(24)22(26)28-17(13)8-12/h3-4,7-9,14,19-21,30-31H,2,5-6,10H2,1H3,(H2,26,28)/t14-,19-,20+,21+,23?/m1/s1
InChIKeyLWMWOWICSJPEQQ-IFWNXUPCSA-N
XLogP3.97
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 164933537) is (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol is C=Nc1ccc(C)n1[C@H]1[C@H](O)[C@H](O)C2(CCc3cc(F)c4cc(Cl)c(N)nc4c3)C[C@H]12.
What is the InChIKey of (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is LWMWOWICSJPEQQ-IFWNXUPCSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-11-3-4-18(27-2)29(11)19-14-10-23(14,21(31)20(19)30)6-5-12-7-16(25)13-9-15(24)22(26)28-17(13)8-12/h3-4,7-9,14,19-21,30-31H,2,5-6,10H2,1H3,(H2,26,28)/t14-,19-,20+,21+,23?/m1/s1.
What are the key properties of (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol?
(2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 442.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-[2-methyl-5-(methylideneamino)pyrrol-1-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 164933537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).