3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid

C30H35N5O4 — CID 175164275

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(C)C)C1
InChIInChI=1S/C30H35N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)31-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25-30(19(22)4)32-33-34(25)5/h6-12,17,23,27H,13-16H2,1-5H3,(H,31,36)(H,37,38)/t23?,27-/m1/s1
InChIKeyMMUHTTWXLZLRFU-IQHZPMLTSA-N
MW529.64 g/mol
LogP4.30
Rot. Bonds7

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid (PubChem CID 175164275) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
PubChem CID175164275
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(C)C)C1
InChIInChI=1S/C30H35N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)31-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25-30(19(22)4)32-33-34(25)5/h6-12,17,23,27H,13-16H2,1-5H3,(H,31,36)(H,37,38)/t23?,27-/m1/s1
InChIKeyMMUHTTWXLZLRFU-IQHZPMLTSA-N
XLogP4.30
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid (CID 175164275) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(C)C)C1.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid?
The InChIKey is MMUHTTWXLZLRFU-IQHZPMLTSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)31-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25-30(19(22)4)32-33-34(25)5/h6-12,17,23,27H,13-16H2,1-5H3,(H,31,36)(H,37,38)/t23?,27-/m1/s1.
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid has a molecular weight of 529.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 175164275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).