1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

C44H40BrN7O4 — CID 123354364

IUPAC1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESC=C(NCc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1C)N1CCOc2cccnc21.O=C1COc2ncc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C30H29N5O2.C14H11BrN2O2/c1-21-17-23(30(36)35-20-26-8-6-14-33(26)19-25-7-3-4-9-27(25)35)11-12-24(21)18-32-22(2)34-15-16-37-28-10-5-13-31-29(28)34;15-11-6-12-14(16-7-11)19-9-13(18)17(12)8-10-4-2-1-3-5-10/h3-14,17,32H,2,15-16,18-20H2,1H3;1-7H,8-9H2
InChIKeyVCPLXAUPIPDIBW-UHFFFAOYSA-N
MW810.75 g/mol
LogP7.63
Rot. Bonds7

About 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (PubChem CID 123354364) has the molecular formula C44H40BrN7O4 and a molecular weight of 810.75 g/mol. Its IUPAC name is 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
PubChem CID123354364
Molecular FormulaC44H40BrN7O4
Molecular Weight810.75 g/mol
Exact Mass809.23
IUPAC Name1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
SMILESC=C(NCc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1C)N1CCOc2cccnc21.O=C1COc2ncc(Br)cc2N1Cc1ccccc1
InChIInChI=1S/C30H29N5O2.C14H11BrN2O2/c1-21-17-23(30(36)35-20-26-8-6-14-33(26)19-25-7-3-4-9-27(25)35)11-12-24(21)18-32-22(2)34-15-16-37-28-10-5-13-31-29(28)34;15-11-6-12-14(16-7-11)19-9-13(18)17(12)8-10-4-2-1-3-5-10/h3-14,17,32H,2,15-16,18-20H2,1H3;1-7H,8-9H2
InChIKeyVCPLXAUPIPDIBW-UHFFFAOYSA-N
XLogP7.63
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.75
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The IUPAC name of 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (CID 123354364) is 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.
What is the SMILES notation for 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The canonical SMILES for 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is C=C(NCc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1C)N1CCOc2cccnc21.O=C1COc2ncc(Br)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
The InChIKey is VCPLXAUPIPDIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2.C14H11BrN2O2/c1-21-17-23(30(36)35-20-26-8-6-14-33(26)19-25-7-3-4-9-27(25)35)11-12-24(21)18-32-22(2)34-15-16-37-28-10-5-13-31-29(28)34;15-11-6-12-14(16-7-11)19-9-13(18)17(12)8-10-4-2-1-3-5-10/h3-14,17,32H,2,15-16,18-20H2,1H3;1-7H,8-9H2.
What are the key properties of 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?
1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 810.75 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-bromopyrido[2,3-b][1,4]oxazin-2-one;[4-[[1-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)ethenylamino]methyl]-3-methylphenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 123354364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).