[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate

C21H16N4O7 — CID 10203372

IUPAC[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate
SMILESNCCC(=O)O[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIInChI=1S/C21H16N4O7/c22-5-4-17(26)32-19-11-7-16-18-10(8-24(16)20(27)13(11)9-31-21(19)28)6-12-14(23-18)2-1-3-15(12)25(29)30/h1-3,6-7,19H,4-5,8-9,22H2/t19-/m1/s1
InChIKeyKECJORKWFHKVNZ-LJQANCHMSA-N
MW436.38 g/mol
LogP1.32
Rot. Bonds4

About [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate

[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate (PubChem CID 10203372) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate.

Molecular Properties

Compound Name[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate
PubChem CID10203372
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC Name[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate
SMILESNCCC(=O)O[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIInChI=1S/C21H16N4O7/c22-5-4-17(26)32-19-11-7-16-18-10(8-24(16)20(27)13(11)9-31-21(19)28)6-12-14(23-18)2-1-3-15(12)25(29)30/h1-3,6-7,19H,4-5,8-9,22H2/t19-/m1/s1
InChIKeyKECJORKWFHKVNZ-LJQANCHMSA-N
XLogP1.32
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate with MolForge

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Related Compounds

19-hydroxy-8-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143551410
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;hexyl 2-aminoacetate
CID 175243185
[(19S)-10-(2-aminoethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonochloridate
CID 170183904
(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane
CID 144617463
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) pentanoate
CID 130421270
(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene
CID 144617444
(19S)-19-ethyl-18,19-dihydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 71506267
[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
[(19S)-19-ethyl-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] benzoate;tungsten
CID 59954856
[(19R)-8-amino-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-aminopropanoate
CID 10137768
(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
CID 163915061
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 145053503

Frequently Asked Questions

What is the IUPAC name of [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate?
The IUPAC name of [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate (CID 10203372) is [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate.
What is the SMILES notation for [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate?
The canonical SMILES for [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate is NCCC(=O)O[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.
What is the InChIKey of [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate?
The InChIKey is KECJORKWFHKVNZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16N4O7/c22-5-4-17(26)32-19-11-7-16-18-10(8-24(16)20(27)13(11)9-31-21(19)28)6-12-14(23-18)2-1-3-15(12)25(29)30/h1-3,6-7,19H,4-5,8-9,22H2/t19-/m1/s1.
What are the key properties of [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate?
[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate has a molecular weight of 436.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate is sourced from PubChem (CID 10203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).