[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone

C22H30N2O4 — CID 99715353

IUPAC[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone
SMILESCC1CN(C(=O)[C@@H]2CC[C@H](C)O2)c2ccccc2N(C(=O)[C@@H]2CC[C@H](C)O2)C1
InChIInChI=1S/C22H30N2O4/c1-14-12-23(21(25)19-10-8-15(2)27-19)17-6-4-5-7-18(17)24(13-14)22(26)20-11-9-16(3)28-20/h4-7,14-16,19-20H,8-13H2,1-3H3/t15-,16-,19-,20-/m0/s1
InChIKeyLEZDSLHGQVEDQV-FVCZOJIISA-N
MW386.49 g/mol
LogP3.14
Rot. Bonds2

About [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone

[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone (PubChem CID 99715353) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone.

Molecular Properties

Compound Name[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone
PubChem CID99715353
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone
SMILESCC1CN(C(=O)[C@@H]2CC[C@H](C)O2)c2ccccc2N(C(=O)[C@@H]2CC[C@H](C)O2)C1
InChIInChI=1S/C22H30N2O4/c1-14-12-23(21(25)19-10-8-15(2)27-19)17-6-4-5-7-18(17)24(13-14)22(26)20-11-9-16(3)28-20/h4-7,14-16,19-20H,8-13H2,1-3H3/t15-,16-,19-,20-/m0/s1
InChIKeyLEZDSLHGQVEDQV-FVCZOJIISA-N
XLogP3.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone?
The IUPAC name of [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone (CID 99715353) is [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone.
What is the SMILES notation for [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone?
The canonical SMILES for [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone is CC1CN(C(=O)[C@@H]2CC[C@H](C)O2)c2ccccc2N(C(=O)[C@@H]2CC[C@H](C)O2)C1.
What is the InChIKey of [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone?
The InChIKey is LEZDSLHGQVEDQV-FVCZOJIISA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-12-23(21(25)19-10-8-15(2)27-19)17-6-4-5-7-18(17)24(13-14)22(26)20-11-9-16(3)28-20/h4-7,14-16,19-20H,8-13H2,1-3H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone?
[3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone has a molecular weight of 386.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(2S,5S)-5-methyloxolane-2-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]-[(2S,5S)-5-methyloxolan-2-yl]methanone is sourced from PubChem (CID 99715353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).