4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine

C20H23N5O3 — CID 98082858

IUPAC4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@H]3[C@@H]4C[C@H]([C@H]5C=CC[C@@H]54)[C@]32N2CCOCC2)cc1
InChIInChI=1S/C20H23N5O3/c26-25(27)14-6-4-13(5-7-14)24-20(23-8-10-28-11-9-23)18-12-17(19(20)21-22-24)15-2-1-3-16(15)18/h1,3-7,15-19H,2,8-12H2/t15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyYXPBMFDBEUUTDY-YDETXVTLSA-N
MW381.44 g/mol
LogP3.02
Rot. Bonds3

About 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine

4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine (PubChem CID 98082858) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine
PubChem CID98082858
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine
SMILESO=[N+]([O-])c1ccc(N2N=N[C@H]3[C@@H]4C[C@H]([C@H]5C=CC[C@@H]54)[C@]32N2CCOCC2)cc1
InChIInChI=1S/C20H23N5O3/c26-25(27)14-6-4-13(5-7-14)24-20(23-8-10-28-11-9-23)18-12-17(19(20)21-22-24)15-2-1-3-16(15)18/h1,3-7,15-19H,2,8-12H2/t15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyYXPBMFDBEUUTDY-YDETXVTLSA-N
XLogP3.02
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine with MolForge

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Related Compounds

4-[(3aR,7aS)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-4H-benzotriazol-3a-yl]morpholine
CID 7859789
4-[(3aS,4E,7aR)-4-benzylidene-3-(4-nitrophenyl)-5,6,7,7a-tetrahydrobenzotriazol-3a-yl]morpholine
CID 7858728
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-[(6aR,10aR)-13-chloro-6-(4-nitrophenyl)-8,9,10,10a-tetrahydro-7H-phthalazino[1,2-c][1,2,4]benzotriazin-6a-yl]morpholine
CID 28559507
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
4-[(S)-(4-nitrophenyl)sulfinyl]morpholine
CID 11859168
4-(4-nitrophenyl)selanylmorpholine
CID 23279168
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
4-[[6-dimorpholin-4-ylphosphoryl-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-morpholin-4-ylphosphoryl]morpholine
CID 5064491
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
4-(4-nitrophenyl)-1,3,4-oxathiazinane 3,3-dioxide
CID 23086776

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine?
The IUPAC name of 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine (CID 98082858) is 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine.
What is the SMILES notation for 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine?
The canonical SMILES for 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine is O=[N+]([O-])c1ccc(N2N=N[C@H]3[C@@H]4C[C@H]([C@H]5C=CC[C@@H]54)[C@]32N2CCOCC2)cc1.
What is the InChIKey of 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine?
The InChIKey is YXPBMFDBEUUTDY-YDETXVTLSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-25(27)14-6-4-13(5-7-14)24-20(23-8-10-28-11-9-23)18-12-17(19(20)21-22-24)15-2-1-3-16(15)18/h1,3-7,15-19H,2,8-12H2/t15-,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine?
4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine has a molecular weight of 381.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7R,8S,12S)-3-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.5.1.02,6.08,12]trideca-4,10-dien-2-yl]morpholine is sourced from PubChem (CID 98082858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).