(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

C32H42N4O6 — CID 157018368

IUPAC(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C32H42N4O6/c1-40-28-17-22-9-12-29(37)34-19-26-11-10-25(18-30(38)33-13-5-7-23(16-22)32(28)41-2)36(26)31(39)21-35-14-15-42-27-8-4-3-6-24(27)20-35/h3-4,6,8,16-17,25-26H,5,7,9-15,18-21H2,1-2H3,(H,33,38)(H,34,37)/t25-,26+/m0/s1
InChIKeyLVXPFJJQYQONNY-IZZNHLLZSA-N
MW578.71 g/mol
LogP2.46
Rot. Bonds4

About (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

(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 (PubChem CID 157018368) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157018368
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)CN1CCOc2ccccc2C1
InChIInChI=1S/C32H42N4O6/c1-40-28-17-22-9-12-29(37)34-19-26-11-10-25(18-30(38)33-13-5-7-23(16-22)32(28)41-2)36(26)31(39)21-35-14-15-42-27-8-4-3-6-24(27)20-35/h3-4,6,8,16-17,25-26H,5,7,9-15,18-21H2,1-2H3,(H,33,38)(H,34,37)/t25-,26+/m0/s1
InChIKeyLVXPFJJQYQONNY-IZZNHLLZSA-N
XLogP2.46
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 118787227
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-9-methoxy-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
CID 170510661
14-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-5-fluoro-22-methoxy-2-oxa-9,14,18-triazatricyclo[18.2.2.13,7]pentacosa-1(22),3,5,7(25),20,23-hexaene-10,19-dione
CID 135111949
(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
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
9-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 127409897
(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
methyl 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56855600
(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111244
(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162634464

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)CN1CCOc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is LVXPFJJQYQONNY-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-40-28-17-22-9-12-29(37)34-19-26-11-10-25(18-30(38)33-13-5-7-23(16-22)32(28)41-2)36(26)31(39)21-35-14-15-42-27-8-4-3-6-24(27)20-35/h3-4,6,8,16-17,25-26H,5,7,9-15,18-21H2,1-2H3,(H,33,38)(H,34,37)/t25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157018368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).