2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid

C18H22N4O4 — CID 56911286

IUPAC2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid
SMILESO=C(O)CN1CCc2nc(-c3ccco3)nc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H22N4O4/c23-16(24)12-21-5-3-13-14(4-6-21)19-17(15-2-1-9-26-15)20-18(13)22-7-10-25-11-8-22/h1-2,9H,3-8,10-12H2,(H,23,24)
InChIKeyDVGWOLBBKLCSNT-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.06
Rot. Bonds4

About 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid

2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid (PubChem CID 56911286) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid
PubChem CID56911286
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid
SMILESO=C(O)CN1CCc2nc(-c3ccco3)nc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H22N4O4/c23-16(24)12-21-5-3-13-14(4-6-21)19-17(15-2-1-9-26-15)20-18(13)22-7-10-25-11-8-22/h1-2,9H,3-8,10-12H2,(H,23,24)
InChIKeyDVGWOLBBKLCSNT-UHFFFAOYSA-N
XLogP1.06
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine
CID 56897052
1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
CID 44814559
furan-2-yl-(2-morpholin-4-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 83279074
2-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 43521719
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
morpholin-4-yl-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 3607547
2-(11-methyl-1,2,4,5-tetrahydroazepino[4,5-b]quinolin-3-yl)-1-morpholin-4-ylethanone
CID 158645776
4-[6-(4-bromophenyl)-3-(furan-2-yl)-1,2,4-triazin-5-yl]morpholine
CID 6402428
4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118744217
2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid
CID 94673371
1-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)heptan-1-one
CID 7288495
2-[5-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74231669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid?
The IUPAC name of 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid (CID 56911286) is 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid?
The canonical SMILES for 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid is O=C(O)CN1CCc2nc(-c3ccco3)nc(N3CCOCC3)c2CC1.
What is the InChIKey of 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid?
The InChIKey is DVGWOLBBKLCSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-16(24)12-21-5-3-13-14(4-6-21)19-17(15-2-1-9-26-15)20-18(13)22-7-10-25-11-8-22/h1-2,9H,3-8,10-12H2,(H,23,24).
What are the key properties of 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid?
2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid is sourced from PubChem (CID 56911286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).