(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone

C17H24N4O3 — CID 131638653

IUPAC(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C17H24N4O3/c22-17(13-3-8-24-11-13)21-4-1-14-15(2-5-21)18-12-19-16(14)20-6-9-23-10-7-20/h12-13H,1-11H2
InChIKeyJFMOIJFTVWKILT-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.28
Rot. Bonds2

About (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone (PubChem CID 131638653) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
PubChem CID131638653
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C17H24N4O3/c22-17(13-3-8-24-11-13)21-4-1-14-15(2-5-21)18-12-19-16(14)20-6-9-23-10-7-20/h12-13H,1-11H2
InChIKeyJFMOIJFTVWKILT-UHFFFAOYSA-N
XLogP0.28
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone
CID 95874573
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
CID 131685908
(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[(2R)-spiro[2.3]hexan-2-yl]methanone
CID 95562719
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
(5-chloro-3-pyridinyl)-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 56877933
2-ethoxy-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 56879436
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131686532
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone (CID 131638653) is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone?
The InChIKey is JFMOIJFTVWKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-17(13-3-8-24-11-13)21-4-1-14-15(2-5-21)18-12-19-16(14)20-6-9-23-10-7-20/h12-13H,1-11H2.
What are the key properties of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone?
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 131638653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).