(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

C20H30N2O3 — CID 97408226

IUPAC(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCOC[C@H]1CN(CC2CC2)C(=O)[C@@H]2CCN(Cc3ccoc3)CC[C@H]12
InChIInChI=1S/C20H30N2O3/c1-24-14-17-12-22(11-15-2-3-15)20(23)19-5-8-21(7-4-18(17)19)10-16-6-9-25-13-16/h6,9,13,15,17-19H,2-5,7-8,10-12,14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyZKYXIYKIXFZBNO-GUDVDZBRSA-N
MW346.47 g/mol
LogP2.62
Rot. Bonds6

About (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one

(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (PubChem CID 97408226) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.

Molecular Properties

Compound Name(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
PubChem CID97408226
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one
SMILESCOC[C@H]1CN(CC2CC2)C(=O)[C@@H]2CCN(Cc3ccoc3)CC[C@H]12
InChIInChI=1S/C20H30N2O3/c1-24-14-17-12-22(11-15-2-3-15)20(23)19-5-8-21(7-4-18(17)19)10-16-6-9-25-13-16/h6,9,13,15,17-19H,2-5,7-8,10-12,14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyZKYXIYKIXFZBNO-GUDVDZBRSA-N
XLogP2.62
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The IUPAC name of (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one (CID 97408226) is (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one.
What is the SMILES notation for (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The canonical SMILES for (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is COC[C@H]1CN(CC2CC2)C(=O)[C@@H]2CCN(Cc3ccoc3)CC[C@H]12.
What is the InChIKey of (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
The InChIKey is ZKYXIYKIXFZBNO-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-14-17-12-22(11-15-2-3-15)20(23)19-5-8-21(7-4-18(17)19)10-16-6-9-25-13-16/h6,9,13,15,17-19H,2-5,7-8,10-12,14H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one?
(4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aR)-2-(cyclopropylmethyl)-7-(furan-3-ylmethyl)-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydropyrido[3,4-d]azepin-1-one is sourced from PubChem (CID 97408226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).