3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide

C34H28FN5O3 — CID 164609044

IUPAC3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESCOc1ccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)cc1F
InChIInChI=1S/C34H28FN5O3/c1-43-32-13-8-20(14-29(32)35)19-40-30-11-9-23(21-4-2-6-25(15-21)33(36)38-41)17-27(30)28-18-24(10-12-31(28)40)22-5-3-7-26(16-22)34(37)39-42/h2-18,41-42H,19H2,1H3,(H2,36,38)(H2,37,39)
InChIKeyRFAYMOYMSRITHR-UHFFFAOYSA-N
MW573.63 g/mol
LogP6.51
Rot. Bonds7

About 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide

3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 164609044) has the molecular formula C34H28FN5O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID164609044
Molecular FormulaC34H28FN5O3
Molecular Weight573.63 g/mol
Exact Mass573.22
IUPAC Name3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
SMILESCOc1ccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)cc1F
InChIInChI=1S/C34H28FN5O3/c1-43-32-13-8-20(14-29(32)35)19-40-30-11-9-23(21-4-2-6-25(15-21)33(36)38-41)17-27(30)28-18-24(10-12-31(28)40)22-5-3-7-26(16-22)34(37)39-42/h2-18,41-42H,19H2,1H3,(H2,36,38)(H2,37,39)
InChIKeyRFAYMOYMSRITHR-UHFFFAOYSA-N
XLogP6.51
TPSA131.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[9-[(3-bromo-5-fluorophenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide
CID 164614843
3-(3-fluoro-4-methoxyphenyl)benzamide
CID 68818750
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 3666189
N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide
CID 164616341
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazol-2-amine
CID 65096444
2-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydropyrazol-5-amine
CID 20511335
3-fluoro-N'-hydroxy-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 43658276
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxyindazol-3-amine
CID 58054511
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide (CID 164609044) is 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide is COc1ccc(Cn2c3ccc(-c4cccc(/C(N)=N/O)c4)cc3c3cc(-c4cccc(/C(N)=N/O)c4)ccc32)cc1F.
What is the InChIKey of 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RFAYMOYMSRITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O3/c1-43-32-13-8-20(14-29(32)35)19-40-30-11-9-23(21-4-2-6-25(15-21)33(36)38-41)17-27(30)28-18-24(10-12-31(28)40)22-5-3-7-26(16-22)34(37)39-42/h2-18,41-42H,19H2,1H3,(H2,36,38)(H2,37,39).
What are the key properties of 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide?
3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 573.63 g/mol, XLogP of 6.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-fluoro-4-methoxyphenyl)methyl]-6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbazol-3-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 164609044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).