(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C34H34ClN5O4 — CID 11642959

IUPAC(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2C=CC=CC12.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C19H24N2O.C15H10ClN3O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2-7,9,13-15,17-19,22H,1,8,10-12H2;1-7H,8H2,(H,18,20)/t13-,14-,15?,17?,18+,19-;/m0./s1
InChIKeyHZOCDDSRFHYCFS-LREZUBLLSA-N
MW612.13 g/mol
LogP5.40
Rot. Bonds5

About (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 11642959) has the molecular formula C34H34ClN5O4 and a molecular weight of 612.13 g/mol. Its IUPAC name is (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID11642959
Molecular FormulaC34H34ClN5O4
Molecular Weight612.13 g/mol
Exact Mass611.23
IUPAC Name(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2C=CC=CC12.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C19H24N2O.C15H10ClN3O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2-7,9,13-15,17-19,22H,1,8,10-12H2;1-7H,8H2,(H,18,20)/t13-,14-,15?,17?,18+,19-;/m0./s1
InChIKeyHZOCDDSRFHYCFS-LREZUBLLSA-N
XLogP5.40
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 55.40
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 11642959) is (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2C=CC=CC12.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HZOCDDSRFHYCFS-LREZUBLLSA-N. The full InChI is InChI=1S/C19H24N2O.C15H10ClN3O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h2-7,9,13-15,17-19,22H,1,8,10-12H2;1-7H,8H2,(H,18,20)/t13-,14-,15?,17?,18+,19-;/m0./s1.
What are the key properties of (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
(S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 612.13 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-4a,8a-dihydroquinolin-4-yl-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol;5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11642959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).