(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

C21H29N5O4 — CID 26227233

IUPAC(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)Cn3cncn3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C21H29N5O4/c1-16(2)8-24-9-19(30-13-17-5-4-6-18(7-17)29-3)10-25(11-20(24)27)21(28)12-26-15-22-14-23-26/h4-7,14-16,19H,8-13H2,1-3H3/t19-/m0/s1
InChIKeyUGSCCGUNTLULIH-IBGZPJMESA-N
MW415.49 g/mol
LogP1.20
Rot. Bonds8

About (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one (PubChem CID 26227233) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
PubChem CID26227233
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CO[C@@H]2CN(C(=O)Cn3cncn3)CC(=O)N(CC(C)C)C2)c1
InChIInChI=1S/C21H29N5O4/c1-16(2)8-24-9-19(30-13-17-5-4-6-18(7-17)29-3)10-25(11-20(24)27)21(28)12-26-15-22-14-23-26/h4-7,14-16,19H,8-13H2,1-3H3/t19-/m0/s1
InChIKeyUGSCCGUNTLULIH-IBGZPJMESA-N
XLogP1.20
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one (CID 26227233) is (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one is COc1cccc(CO[C@@H]2CN(C(=O)Cn3cncn3)CC(=O)N(CC(C)C)C2)c1.
What is the InChIKey of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The InChIKey is UGSCCGUNTLULIH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N5O4/c1-16(2)8-24-9-19(30-13-17-5-4-6-18(7-17)29-3)10-25(11-20(24)27)21(28)12-26-15-22-14-23-26/h4-7,14-16,19H,8-13H2,1-3H3/t19-/m0/s1.
What are the key properties of (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one has a molecular weight of 415.49 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).