1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one

C23H19ClN2O3 — CID 155513486

IUPAC1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESNCC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIInChI=1S/C23H19ClN2O3/c24-15-10-17(28)18(12-4-6-13(7-5-12)23(11-25)8-9-23)20-14-2-1-3-16(27)19(14)22(29)26-21(15)20/h1-7,10,27-28H,8-9,11,25H2,(H,26,29)
InChIKeyOLGXBLDIEDRTFD-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.40
Rot. Bonds3

About 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one

1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one (PubChem CID 155513486) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
PubChem CID155513486
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
SMILESNCC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1
InChIInChI=1S/C23H19ClN2O3/c24-15-10-17(28)18(12-4-6-13(7-5-12)23(11-25)8-9-23)20-14-2-1-3-16(27)19(14)22(29)26-21(15)20/h1-7,10,27-28H,8-9,11,25H2,(H,26,29)
InChIKeyOLGXBLDIEDRTFD-UHFFFAOYSA-N
XLogP4.40
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(R)-1-(4-(1-Aminopropan-2-yl)phenyl)-2,7-dihydroxy-4-methylphenanthridin-6(5H)-one
CID 155512128
4-chloro-1-[4-[(1R)-1-(dimethylamino)ethyl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
CID 155513198
1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one
CID 155514352
1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
CID 155537204
1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
CID 155541647
4-chloro-1-[4-[1-[(dimethylamino)methyl]cyclopropyl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
CID 155545007
4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2-hydroxy-5H-phenanthridin-6-one
CID 155546697
1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one
CID 155547625
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
CID 155548719
1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
CID 155555907
4-chloro-1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-5H-phenanthridin-6-one
CID 155555945
1-[4-[(2R)-1-aminopropan-2-yl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one
CID 155559881

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one (CID 155513486) is 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one is NCC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5c(O)cccc5c34)cc2)CC1.
What is the InChIKey of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?
The InChIKey is OLGXBLDIEDRTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c24-15-10-17(28)18(12-4-6-13(7-5-12)23(11-25)8-9-23)20-14-2-1-3-16(27)19(14)22(29)26-21(15)20/h1-7,10,27-28H,8-9,11,25H2,(H,26,29).
What are the key properties of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one?
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one has a molecular weight of 406.87 g/mol, XLogP of 4.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-4-chloro-2,7-dihydroxy-5H-phenanthridin-6-one is sourced from PubChem (CID 155513486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).