7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C31H32N2O7 — CID 165458160

IUPAC7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOc2c(cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2C(=O)O)C1
InChIInChI=1S/C31H32N2O7/c1-31(2,3)40-30(37)33-12-13-38-27-20(17-33)14-19(15-25(27)28(34)35)16-32-29(36)39-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-11,14-15,26H,12-13,16-18H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyZCAYTZDFQQYRIM-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.55
Rot. Bonds5

About 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 165458160) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID165458160
Molecular FormulaC31H32N2O7
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOc2c(cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2C(=O)O)C1
InChIInChI=1S/C31H32N2O7/c1-31(2,3)40-30(37)33-12-13-38-27-20(17-33)14-19(15-25(27)28(34)35)16-32-29(36)39-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-11,14-15,26H,12-13,16-18H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyZCAYTZDFQQYRIM-UHFFFAOYSA-N
XLogP5.55
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
CID 169025179
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
tert-butyl (2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178118773

Frequently Asked Questions

What is the IUPAC name of 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 165458160) is 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CC(C)(C)OC(=O)N1CCOc2c(cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2C(=O)O)C1.
What is the InChIKey of 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is ZCAYTZDFQQYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-31(2,3)40-30(37)33-12-13-38-27-20(17-33)14-19(15-25(27)28(34)35)16-32-29(36)39-18-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-11,14-15,26H,12-13,16-18H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 544.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 165458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).