6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H28F2N8O3 — CID 135346078

IUPAC6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC[C@H]4CN(C)[C@H]4C3)c12
InChIInChI=1S/C29H28F2N8O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-37(3)20(13)12-38)16(9-34-27(22)36-24(19)21)14-6-15-26(40)17(29(41)42)11-39(33-2)28(15)35-8-14/h6-9,11,13,20,32-33H,4-5,10,12H2,1-3H3,(H,34,36)(H,41,42)/t13-,20-/m0/s1
InChIKeyMLTAJPZBEWGZNX-RBZFPXEDSA-N
MW574.59 g/mol
LogP3.42
Rot. Bonds5

About 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346078) has the molecular formula C29H28F2N8O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID135346078
Molecular FormulaC29H28F2N8O3
Molecular Weight574.59 g/mol
Exact Mass574.23
IUPAC Name6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC[C@H]4CN(C)[C@H]4C3)c12
InChIInChI=1S/C29H28F2N8O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-37(3)20(13)12-38)16(9-34-27(22)36-24(19)21)14-6-15-26(40)17(29(41)42)11-39(33-2)28(15)35-8-14/h6-9,11,13,20,32-33H,4-5,10,12H2,1-3H3,(H,34,36)(H,41,42)/t13-,20-/m0/s1
InChIKeyMLTAJPZBEWGZNX-RBZFPXEDSA-N
XLogP3.42
TPSA131.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346079
6-[5,6-difluoro-8-(methylamino)-4-(8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346392
6-[4-[(7aR)-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 155248048
6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346235
6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346122
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346187
6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346050
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777960
6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 163656831
6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-amino-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 146609396
6-[4-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346241
6-[4-[3-(dimethylamino)piperidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135345957

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346078) is 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC[C@H]4CN(C)[C@H]4C3)c12.
What is the InChIKey of 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MLTAJPZBEWGZNX-RBZFPXEDSA-N. The full InChI is InChI=1S/C29H28F2N8O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-37(3)20(13)12-38)16(9-34-27(22)36-24(19)21)14-6-15-26(40)17(29(41)42)11-39(33-2)28(15)35-8-14/h6-9,11,13,20,32-33H,4-5,10,12H2,1-3H3,(H,34,36)(H,41,42)/t13-,20-/m0/s1.
What are the key properties of 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 574.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,6-difluoro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).