methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C24H30N2O5 — CID 137411635

IUPACmethyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(C)=CC1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C24H30N2O5/c1-17-6-8-24(2,9-7-17)21-16-31-20-14-18(22(27)29-3)4-5-19(20)15-26(21)23(28)25-10-12-30-13-11-25/h4-8,14,21H,9-13,15-16H2,1-3H3/t21-,24?/m1/s1
InChIKeyHGWFLONCPJFRKC-CILPGNKCSA-N
MW426.51 g/mol
LogP3.40
Rot. Bonds2

About methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 137411635) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID137411635
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namemethyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(C)=CC1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C24H30N2O5/c1-17-6-8-24(2,9-7-17)21-16-31-20-14-18(22(27)29-3)4-5-19(20)15-26(21)23(28)25-10-12-30-13-11-25/h4-8,14,21H,9-13,15-16H2,1-3H3/t21-,24?/m1/s1
InChIKeyHGWFLONCPJFRKC-CILPGNKCSA-N
XLogP3.40
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 137411635) is methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OC[C@H](C1(C)C=CC(C)=CC1)N(C(=O)N1CCOCC1)C2.
What is the InChIKey of methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is HGWFLONCPJFRKC-CILPGNKCSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-17-6-8-24(2,9-7-17)21-16-31-20-14-18(22(27)29-3)4-5-19(20)15-26(21)23(28)25-10-12-30-13-11-25/h4-8,14,21H,9-13,15-16H2,1-3H3/t21-,24?/m1/s1.
What are the key properties of methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 137411635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).