8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one

C29H32FN3O2 — CID 91427833

IUPAC8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one
SMILESCN1Cc2c(ccc3c2CC(N(CC2CC2)CC2CCc4[nH]c5ccc(F)cc5c4C2)CO3)C1=O
InChIInChI=1S/C29H32FN3O2/c1-32-15-25-21(29(32)34)6-9-28-24(25)12-20(16-35-28)33(13-17-2-3-17)14-18-4-7-26-22(10-18)23-11-19(30)5-8-27(23)31-26/h5-6,8-9,11,17-18,20,31H,2-4,7,10,12-16H2,1H3
InChIKeyFCKQNTUWELTMBN-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.71
Rot. Bonds5

About 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one

8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one (PubChem CID 91427833) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one.

Molecular Properties

Compound Name8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one
PubChem CID91427833
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one
SMILESCN1Cc2c(ccc3c2CC(N(CC2CC2)CC2CCc4[nH]c5ccc(F)cc5c4C2)CO3)C1=O
InChIInChI=1S/C29H32FN3O2/c1-32-15-25-21(29(32)34)6-9-28-24(25)12-20(16-35-28)33(13-17-2-3-17)14-18-4-7-26-22(10-18)23-11-19(30)5-8-27(23)31-26/h5-6,8-9,11,17-18,20,31H,2-4,7,10,12-16H2,1H3
InChIKeyFCKQNTUWELTMBN-UHFFFAOYSA-N
XLogP4.71
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one with MolForge

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Related Compounds

3-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 11259845
N-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]cyclobutanamine
CID 69473938
N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride
CID 69236574
2-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methylethanamine
CID 143281188
8-[cyclopropylmethyl-[4-(5-fluoro-2,3-dihydro-1H-indol-3-yl)butyl]amino]-2-methyl-3,7,8,9-tetrahydropyrano[2,3-g]isoindol-1-one
CID 15981341
8-[cyclopropylmethyl-[3-(5,7-difluoro-1H-indol-3-yl)propyl]amino]-2-methyl-3,7,8,9-tetrahydropyrano[2,3-g]isoindol-1-one
CID 69067992
3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 75116646
N'-cyclobutyl-8-fluoro-N'-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]-3,4-dihydro-2H-chromene-5-carbohydrazide
CID 91471050
(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 97104269
4-fluoro-N-[6-[[methyl(propyl)amino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]benzamide
CID 54470636
N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-phenyl-N-propylpropanamide
CID 141196596
1-(7-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-N-methylmethanamine
CID 84626995

Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one?
The IUPAC name of 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one (CID 91427833) is 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one.
What is the SMILES notation for 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one?
The canonical SMILES for 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one is CN1Cc2c(ccc3c2CC(N(CC2CC2)CC2CCc4[nH]c5ccc(F)cc5c4C2)CO3)C1=O.
What is the InChIKey of 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one?
The InChIKey is FCKQNTUWELTMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-32-15-25-21(29(32)34)6-9-28-24(25)12-20(16-35-28)33(13-17-2-3-17)14-18-4-7-26-22(10-18)23-11-19(30)5-8-27(23)31-26/h5-6,8-9,11,17-18,20,31H,2-4,7,10,12-16H2,1H3.
What are the key properties of 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one?
8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one has a molecular weight of 473.59 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropylmethyl-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]amino]-2-methyl-1,7,8,9-tetrahydropyrano[3,2-e]isoindol-3-one is sourced from PubChem (CID 91427833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).