[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

C20H18N5O4- — CID 135720779

IUPAC[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCOc1nc2c(c(=O)[nH]1)NC(=C1C=CC(=[N+]([O-])[O-])C=C1)CC(c1ccccc1)N2
InChIInChI=1S/C20H18N5O4/c1-29-20-23-18-17(19(26)24-20)21-15(13-7-9-14(10-8-13)25(27)28)11-16(22-18)12-5-3-2-4-6-12/h2-10,16,21H,11H2,1H3,(H2-,22,23,24,26,27,28)/q-1
InChIKeyXWZVZDMSJCFNLI-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.58
Rot. Bonds2

About [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium

[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (PubChem CID 135720779) has the molecular formula C20H18N5O4- and a molecular weight of 392.40 g/mol. Its IUPAC name is [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
PubChem CID135720779
Molecular FormulaC20H18N5O4-
Molecular Weight392.40 g/mol
Exact Mass392.14
IUPAC Name[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium
SMILESCOc1nc2c(c(=O)[nH]1)NC(=C1C=CC(=[N+]([O-])[O-])C=C1)CC(c1ccccc1)N2
InChIInChI=1S/C20H18N5O4/c1-29-20-23-18-17(19(26)24-20)21-15(13-7-9-14(10-8-13)25(27)28)11-16(22-18)12-5-3-2-4-6-12/h2-10,16,21H,11H2,1H3,(H2-,22,23,24,26,27,28)/q-1
InChIKeyXWZVZDMSJCFNLI-UHFFFAOYSA-N
XLogP2.58
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dioxido-[4-(1-oxo-2-phenyl-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
CID 135720452
(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
CID 136720984
10-hydroxy-6-methoxy-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),6,11,13,15-pentaene-4,17-dione
CID 135472046
8-methoxy-2-phenyl-2,3-dihydro-1H-[1]benzofuro[3,2-b]pyridin-4-one
CID 86722224
(2S,6S)-2,6-diphenyl-1,3-oxazinan-4-one
CID 16750773
(5S)-5-(3-methoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577791
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
ethane;(3R)-3-phenylpyrrolidine-2,5-dione
CID 91585654
2-phenyl-2,3-dihydro-1H-pyridin-6-one
CID 10035072
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
4-(6-methoxy-3-pyridinyl)azetidin-2-one
CID 114938690

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The IUPAC name of [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium (CID 135720779) is [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium.
What is the SMILES notation for [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The canonical SMILES for [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is COc1nc2c(c(=O)[nH]1)NC(=C1C=CC(=[N+]([O-])[O-])C=C1)CC(c1ccccc1)N2.
What is the InChIKey of [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
The InChIKey is XWZVZDMSJCFNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N5O4/c1-29-20-23-18-17(19(26)24-20)21-15(13-7-9-14(10-8-13)25(27)28)11-16(22-18)12-5-3-2-4-6-12/h2-10,16,21H,11H2,1H3,(H2-,22,23,24,26,27,28)/q-1.
What are the key properties of [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium?
[4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium has a molecular weight of 392.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-oxo-8-phenyl-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-6-ylidene)cyclohexa-2,5-dien-1-ylidene]-dioxidoazanium is sourced from PubChem (CID 135720779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).