(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C29H31FN4O4 — CID 139225541

IUPAC(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C29H31FN4O4/c1-3-4-11-33-23-8-6-5-7-22(23)31-28(33)18-9-12-32(13-10-18)25-21(30)14-19-24-27(25)38-16-17(2)34(24)15-20(26(19)35)29(36)37/h5-8,14-15,17-18H,3-4,9-13,16H2,1-2H3,(H,36,37)/t17-/m0/s1
InChIKeyYKFIGJHBBPRHTJ-KRWDZBQOSA-N
MW518.59 g/mol
LogP5.33
Rot. Bonds6

About (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139225541) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID139225541
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C29H31FN4O4/c1-3-4-11-33-23-8-6-5-7-22(23)31-28(33)18-9-12-32(13-10-18)25-21(30)14-19-24-27(25)38-16-17(2)34(24)15-20(26(19)35)29(36)37/h5-8,14-15,17-18H,3-4,9-13,16H2,1-2H3,(H,36,37)/t17-/m0/s1
InChIKeyYKFIGJHBBPRHTJ-KRWDZBQOSA-N
XLogP5.33
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

R-71762
CID 456284
8-(Difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 469670
8-(Difluoromethoxy)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 475928
(2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 56661674
(2R)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 56665084
8-(Difluoromethoxy)-6-fluoro-1-isopropyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 475929
6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-8-nitro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 24882688
8-amino-6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 44454276
6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 44454307
7-[4-[[(3Z)-3-(carbamoylhydrazono)-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 136082797
7-[4-[[(3Z)-3-(carbamoylhydrazono)-5-fluoro-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 136082808
7-[4-[(2E)-2-(1H-benzimidazol-2-ylhydrazinylidene)propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156013573

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139225541) is (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CCCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.
What is the InChIKey of (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is YKFIGJHBBPRHTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-3-4-11-33-23-8-6-5-7-22(23)31-28(33)18-9-12-32(13-10-18)25-21(30)14-19-24-27(25)38-16-17(2)34(24)15-20(26(19)35)29(36)37/h5-8,14-15,17-18H,3-4,9-13,16H2,1-2H3,(H,36,37)/t17-/m0/s1.
What are the key properties of (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 518.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139225541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).