(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

C30H36N4O7 — CID 157019894

IUPAC(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C30H36N4O7/c1-39-25-13-18-5-10-26(35)32-16-22-8-7-21(15-27(36)31-11-3-4-19(12-18)29(25)40-2)34(22)30(38)20-6-9-23-24(14-20)41-17-28(37)33-23/h6,9,12-14,21-22H,3-5,7-8,10-11,15-17H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/t21-,22+/m0/s1
InChIKeyOINQLDWQXABIOF-FCHUYYIVSA-N
MW564.64 g/mol
LogP2.21
Rot. Bonds3

About (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (PubChem CID 157019894) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.

Molecular Properties

Compound Name(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
PubChem CID157019894
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Name(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C30H36N4O7/c1-39-25-13-18-5-10-26(35)32-16-22-8-7-21(15-27(36)31-11-3-4-19(12-18)29(25)40-2)34(22)30(38)20-6-9-23-24(14-20)41-17-28(37)33-23/h6,9,12-14,21-22H,3-5,7-8,10-11,15-17H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/t21-,22+/m0/s1
InChIKeyOINQLDWQXABIOF-FCHUYYIVSA-N
XLogP2.21
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione with MolForge

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Related Compounds

(7R,10S)-22-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157018368
(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157016045
N-[4-[(1R,2S,21S)-12,13-dimethoxy-6,18-dioxo-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-23-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 162634927
(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638407
(1R,2S,21S)-12,13-dimethoxy-23-(1-methyl-2-oxopyridine-4-carbonyl)-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638854
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 31797291
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162628152
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-[(2R)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94648348
(1R,2S,21S)-23-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162627900
N-methyl-3-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)-N-phenylbenzamide
CID 127405935

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The IUPAC name of (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (CID 157019894) is (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.
What is the SMILES notation for (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The canonical SMILES for (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The InChIKey is OINQLDWQXABIOF-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-39-25-13-18-5-10-26(35)32-16-22-8-7-21(15-27(36)31-11-3-4-19(12-18)29(25)40-2)34(22)30(38)20-6-9-23-24(14-20)41-17-28(37)33-23/h6,9,12-14,21-22H,3-5,7-8,10-11,15-17H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/t21-,22+/m0/s1.
What are the key properties of (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione has a molecular weight of 564.64 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is sourced from PubChem (CID 157019894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).