5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C21H25ClN4O4 — CID 137416535

IUPAC5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOC[C@H]1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C21H25ClN4O4/c1-29-11-12-5-8-26(10-12)19(27)18-23-14-9-13(22)16-15(17(14)30-18)21(25-20(28)24-16)6-3-2-4-7-21/h9,12H,2-8,10-11H2,1H3,(H2,24,25,28)/t12-/m0/s1
InChIKeyGTZXIJDBOPPRMB-LBPRGKRZSA-N
MW432.91 g/mol
LogP3.88
Rot. Bonds3

About 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416535) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416535
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOC[C@H]1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1
InChIInChI=1S/C21H25ClN4O4/c1-29-11-12-5-8-26(10-12)19(27)18-23-14-9-13(22)16-15(17(14)30-18)21(25-20(28)24-16)6-3-2-4-7-21/h9,12H,2-8,10-11H2,1H3,(H2,24,25,28)/t12-/m0/s1
InChIKeyGTZXIJDBOPPRMB-LBPRGKRZSA-N
XLogP3.88
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416535) is 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is COC[C@H]1CCN(C(=O)c2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)C1.
What is the InChIKey of 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is GTZXIJDBOPPRMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-29-11-12-5-8-26(10-12)19(27)18-23-14-9-13(22)16-15(17(14)30-18)21(25-20(28)24-16)6-3-2-4-7-21/h9,12H,2-8,10-11H2,1H3,(H2,24,25,28)/t12-/m0/s1.
What are the key properties of 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 432.91 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3S)-3-(methoxymethyl)pyrrolidine-1-carbonyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).