(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C21H18N2O5 — CID 25135611

IUPAC(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESO=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C21H18N2O5/c24-21-19-17(14-4-1-2-6-16(14)28-21)20-15(5-3-11-27-20)18(22-19)12-7-9-13(10-8-12)23(25)26/h1-2,4,6-10,15,18,20,22H,3,5,11H2/t15-,18+,20-/m0/s1
InChIKeyVNZWJYVYZUSQTA-CVAIRZPRSA-N
MW378.38 g/mol
LogP4.34
Rot. Bonds2

About (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 25135611) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID25135611
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESO=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCO[C@H]21
InChIInChI=1S/C21H18N2O5/c24-21-19-17(14-4-1-2-6-16(14)28-21)20-15(5-3-11-27-20)18(22-19)12-7-9-13(10-8-12)23(25)26/h1-2,4,6-10,15,18,20,22H,3,5,11H2/t15-,18+,20-/m0/s1
InChIKeyVNZWJYVYZUSQTA-CVAIRZPRSA-N
XLogP4.34
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57380802
(1R,4aR,9aR)-1-(4-nitrophenyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-cyclohepta[c]pyran-6-one
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(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
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(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 102090932
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CID 23657517
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
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Frequently Asked Questions

What is the IUPAC name of (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 25135611) is (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is O=c1oc2ccccc2c2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCO[C@H]21.
What is the InChIKey of (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is VNZWJYVYZUSQTA-CVAIRZPRSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-21-19-17(14-4-1-2-6-16(14)28-21)20-15(5-3-11-27-20)18(22-19)12-7-9-13(10-8-12)23(25)26/h1-2,4,6-10,15,18,20,22H,3,5,11H2/t15-,18+,20-/m0/s1.
What are the key properties of (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
(2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 378.38 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8S)-8-(4-nitrophenyl)-3,12-dioxa-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 25135611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).