benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate

C35H33ClN2O5 — CID 71160359

IUPACbenzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate
SMILESCC1C(CC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIInChI=1S/C35H33ClN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,23,26,29H,19-22H2,1-2H3/t23?,26-,29?/m0/s1
InChIKeyZRKKTBFYNVUCOM-JOMKWTIYSA-N
MW597.11 g/mol
LogP6.88
Rot. Bonds8

About benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate

benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate (PubChem CID 71160359) has the molecular formula C35H33ClN2O5 and a molecular weight of 597.11 g/mol. Its IUPAC name is benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate
PubChem CID71160359
Molecular FormulaC35H33ClN2O5
Molecular Weight597.11 g/mol
Exact Mass596.21
IUPAC Namebenzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate
SMILESCC1C(CC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIInChI=1S/C35H33ClN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,23,26,29H,19-22H2,1-2H3/t23?,26-,29?/m0/s1
InChIKeyZRKKTBFYNVUCOM-JOMKWTIYSA-N
XLogP6.88
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate (CID 71160359) is benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate is CC1C(CC(=O)OCc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl.
What is the InChIKey of benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate?
The InChIKey is ZRKKTBFYNVUCOM-JOMKWTIYSA-N. The full InChI is InChI=1S/C35H33ClN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,23,26,29H,19-22H2,1-2H3/t23?,26-,29?/m0/s1.
What are the key properties of benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate?
benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate has a molecular weight of 597.11 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 71160359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).