(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide

C25H33ClN2O4 — CID 58080378

IUPAC(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(O)c1
InChIInChI=1S/C25H33ClN2O4/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)31-8-5-9-32-24)25(30)18(3)13-27-14-19-6-4-7-21(29)10-19/h4,6-7,10-12,17-18,27,29H,5,8-9,13-16H2,1-3H3/t18-/m1/s1
InChIKeyHCMJCMYVOXIEMD-GOSISDBHSA-N
MW461.00 g/mol
LogP4.62
Rot. Bonds9

About (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide

(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 58080378) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID58080378
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(O)c1
InChIInChI=1S/C25H33ClN2O4/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)31-8-5-9-32-24)25(30)18(3)13-27-14-19-6-4-7-21(29)10-19/h4,6-7,10-12,17-18,27,29H,5,8-9,13-16H2,1-3H3/t18-/m1/s1
InChIKeyHCMJCMYVOXIEMD-GOSISDBHSA-N
XLogP4.62
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide (CID 58080378) is (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(O)c1.
What is the InChIKey of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is HCMJCMYVOXIEMD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-17(2)15-28(16-20-11-22(26)24-23(12-20)31-8-5-9-32-24)25(30)18(3)13-27-14-19-6-4-7-21(29)10-19/h4,6-7,10-12,17-18,27,29H,5,8-9,13-16H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 461.00 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(3-hydroxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).