(2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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

About (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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 157471637) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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	157471637
Molecular Formula	C26H29FN4O4
Molecular Weight	480.54 g/mol
Exact Mass	480.22
IUPAC Name	(2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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
SMILES	C[C@H]1COc2c(N3CCN(Cc4ccc(N(C)C)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI	InChI=1S/C26H29FN4O4/c1-16-15-35-25-22-19(24(32)20(26(33)34)14-31(16)22)12-21(27)23(25)30-10-8-29(9-11-30)13-17-4-6-18(7-5-17)28(2)3/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,33,34)/t16-/m0/s1
InChIKey	ZUYNFMPOKXILQJ-INIZCTEOSA-N
XLogP	3.18
TPSA	78.25 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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 157471637) is (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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 C[C@H]1COc2c(N3CCN(Cc4ccc(N(C)C)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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 ZUYNFMPOKXILQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-16-15-35-25-22-19(24(32)20(26(33)34)14-31(16)22)12-21(27)23(25)30-10-8-29(9-11-30)13-17-4-6-18(7-5-17)28(2)3/h4-7,12,14,16H,8-11,13,15H2,1-3H3,(H,33,34)/t16-/m0/s1.

What are the key properties of (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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-[[4-(dimethylamino)phenyl]methyl]piperazin-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 480.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-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 157471637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).