(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]

C20H23N3O2 — CID 97195341

IUPAC(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
SMILESCOCc1cc(N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)ncn1
InChIInChI=1S/C20H23N3O2/c1-24-14-17-13-19(22-15-21-17)23-11-4-8-20(10-12-23)9-7-16-5-2-3-6-18(16)25-20/h2-3,5-7,9,13,15H,4,8,10-12,14H2,1H3/t20-/m1/s1
InChIKeyGYXKWIGMYHMOLG-HXUWFJFHSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds3

About (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]

(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene] (PubChem CID 97195341) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene].

Molecular Properties

Compound Name(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
PubChem CID97195341
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
SMILESCOCc1cc(N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)ncn1
InChIInChI=1S/C20H23N3O2/c1-24-14-17-13-19(22-15-21-17)23-11-4-8-20(10-12-23)9-7-16-5-2-3-6-18(16)25-20/h2-3,5-7,9,13,15H,4,8,10-12,14H2,1H3/t20-/m1/s1
InChIKeyGYXKWIGMYHMOLG-HXUWFJFHSA-N
XLogP3.46
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]?
The IUPAC name of (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene] (CID 97195341) is (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene].
What is the SMILES notation for (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]?
The canonical SMILES for (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene] is COCc1cc(N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)ncn1.
What is the InChIKey of (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]?
The InChIKey is GYXKWIGMYHMOLG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-24-14-17-13-19(22-15-21-17)23-11-4-8-20(10-12-23)9-7-16-5-2-3-6-18(16)25-20/h2-3,5-7,9,13,15H,4,8,10-12,14H2,1H3/t20-/m1/s1.
What are the key properties of (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]?
(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene] has a molecular weight of 337.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene] is sourced from PubChem (CID 97195341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).