(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid

C26H28ClFN4O4 — CID 175179871

IUPAC(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C26H28ClFN4O4/c1-15-5-6-19-24(29-14-32(19)20-4-2-3-9-35-20)21(15)22-18(28)10-16-11-30-7-8-31(26(33)34)12-17(30)13-36-25(16)23(22)27/h5-6,10,14,17,20H,2-4,7-9,11-13H2,1H3,(H,33,34)/t17-,20?/m1/s1
InChIKeyMKQSBNJGCJLJPD-DIAVIDTQSA-N
MW514.99 g/mol
LogP5.06
Rot. Bonds2

About (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid

(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid (PubChem CID 175179871) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid.

Molecular Properties

Compound Name(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
PubChem CID175179871
Molecular FormulaC26H28ClFN4O4
Molecular Weight514.99 g/mol
Exact Mass514.18
IUPAC Name(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C26H28ClFN4O4/c1-15-5-6-19-24(29-14-32(19)20-4-2-3-9-35-20)21(15)22-18(28)10-16-11-30-7-8-31(26(33)34)12-17(30)13-36-25(16)23(22)27/h5-6,10,14,17,20H,2-4,7-9,11-13H2,1H3,(H,33,34)/t17-,20?/m1/s1
InChIKeyMKQSBNJGCJLJPD-DIAVIDTQSA-N
XLogP5.06
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The IUPAC name of (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid (CID 175179871) is (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid.
What is the SMILES notation for (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The canonical SMILES for (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid is Cc1ccc2c(ncn2C2CCCCO2)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CN(C(=O)O)CCN1C2.
What is the InChIKey of (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The InChIKey is MKQSBNJGCJLJPD-DIAVIDTQSA-N. The full InChI is InChI=1S/C26H28ClFN4O4/c1-15-5-6-19-24(29-14-32(19)20-4-2-3-9-35-20)21(15)22-18(28)10-16-11-30-7-8-31(26(33)34)12-17(30)13-36-25(16)23(22)27/h5-6,10,14,17,20H,2-4,7-9,11-13H2,1H3,(H,33,34)/t17-,20?/m1/s1.
What are the key properties of (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid has a molecular weight of 514.99 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid is sourced from PubChem (CID 175179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).