(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H29N3O3 — CID 72851442

IUPAC(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)CN2C(=O)OC[C@@H]2C(C)C)CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)18-14-26-20(25)23(18)13-19(24)22-10-6-9-21(11-12-22)17-8-5-4-7-16(17)3/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m1/s1
InChIKeyDZTOAMOJFGBLJJ-GOSISDBHSA-N
MW359.47 g/mol
LogP2.51
Rot. Bonds4

About (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 72851442) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID72851442
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)CN2C(=O)OC[C@@H]2C(C)C)CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)18-14-26-20(25)23(18)13-19(24)22-10-6-9-21(11-12-22)17-8-5-4-7-16(17)3/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m1/s1
InChIKeyDZTOAMOJFGBLJJ-GOSISDBHSA-N
XLogP2.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 72851442) is (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1ccccc1N1CCCN(C(=O)CN2C(=O)OC[C@@H]2C(C)C)CC1.
What is the InChIKey of (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DZTOAMOJFGBLJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(2)18-14-26-20(25)23(18)13-19(24)22-10-6-9-21(11-12-22)17-8-5-4-7-16(17)3/h4-5,7-8,15,18H,6,9-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72851442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).