4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide

C32H29FN6O3 — CID 70651694

IUPAC4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2[nH]c3cc(N4CCOCC4)ccc3c12
InChIInChI=1S/C32H29FN6O3/c1-18-23(3-2-4-26(18)37-32(41)39-16-19-5-6-21(33)13-20(19)17-39)25-15-35-30(31(34)40)29-28(25)24-8-7-22(14-27(24)36-29)38-9-11-42-12-10-38/h2-8,13-15,36H,9-12,16-17H2,1H3,(H2,34,40)(H,37,41)
InChIKeySBPCOFRGBZHJJM-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.31
Rot. Bonds4

About 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide

4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 70651694) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID70651694
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide
SMILESCc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2[nH]c3cc(N4CCOCC4)ccc3c12
InChIInChI=1S/C32H29FN6O3/c1-18-23(3-2-4-26(18)37-32(41)39-16-19-5-6-21(33)13-20(19)17-39)25-15-35-30(31(34)40)29-28(25)24-8-7-22(14-27(24)36-29)38-9-11-42-12-10-38/h2-8,13-15,36H,9-12,16-17H2,1H3,(H2,34,40)(H,37,41)
InChIKeySBPCOFRGBZHJJM-UHFFFAOYSA-N
XLogP5.31
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)-3-(5H-pyrido[4,3-b]indol-7-yl)propanamide
CID 139593563
2-((11aS)-5-(4-fluorophenyl)-1,3-dioxo-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)-N-(3-morpholinopropyl)benzamide
CID 16405539
4-(3-(5-fluoropicolinamido)-2-methylphenyl)-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 59375017
3-(6-methylpyridin-3-yl)-7-morpholino-9H-carbazole-1-carboxamide
CID 66605475
2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide
CID 72705460
2-[6-(dimethylamino)-3-pyridinyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604447
2-(1-methylindol-5-yl)-7-(morpholine-4-carbonyl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605020
2-((11aS)-1,3-dioxo-5-(o-tolyl)-11,11a-dihydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H,5H,6H)-yl)-N-(2-morpholinoethyl)benzamide
CID 16406049
2-N,3-N-bis[2-(1H-indol-3-yl)ethyl]-3-N-(3-morpholin-4-ylpropyl)pyrazine-2,3-dicarboxamide
CID 44331207
2-N,3-N-bis[2-(1H-indol-3-yl)ethyl]-2-N,3-N-bis(3-morpholin-4-ylpropyl)pyrazine-2,3-dicarboxamide
CID 44331223
N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-1H-imidazole-2-carboxamide
CID 164613392
N-[2-methyl-3-[4-[4-(morpholine-4-carbonyl)anilino]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-2-carboxamide
CID 164614497

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide (CID 70651694) is 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide is Cc1c(NC(=O)N2Cc3ccc(F)cc3C2)cccc1-c1cnc(C(N)=O)c2[nH]c3cc(N4CCOCC4)ccc3c12.
What is the InChIKey of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is SBPCOFRGBZHJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-18-23(3-2-4-26(18)37-32(41)39-16-19-5-6-21(33)13-20(19)17-39)25-15-35-30(31(34)40)29-28(25)24-8-7-22(14-27(24)36-29)38-9-11-42-12-10-38/h2-8,13-15,36H,9-12,16-17H2,1H3,(H2,34,40)(H,37,41).
What are the key properties of 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide?
4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-2-methylphenyl]-7-morpholin-4-yl-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 70651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).