2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid

C30H30N4O5 — CID 70910025

IUPAC2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid
SMILESO=C(O)Cn1cnc2ccc(N3CCCN(C(=O)OCC4C5=C(C=CCC5)c5ccccc54)CC3)cc2c1=O
InChIInChI=1S/C30H30N4O5/c35-28(36)17-34-19-31-27-11-10-20(16-25(27)29(34)37)32-12-5-13-33(15-14-32)30(38)39-18-26-23-8-3-1-6-21(23)22-7-2-4-9-24(22)26/h1-3,6-8,10-11,16,19,26H,4-5,9,12-15,17-18H2,(H,35,36)
InChIKeyCFVQLKDYWMSDPL-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.03
Rot. Bonds5

About 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid

2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid (PubChem CID 70910025) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid
PubChem CID70910025
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid
SMILESO=C(O)Cn1cnc2ccc(N3CCCN(C(=O)OCC4C5=C(C=CCC5)c5ccccc54)CC3)cc2c1=O
InChIInChI=1S/C30H30N4O5/c35-28(36)17-34-19-31-27-11-10-20(16-25(27)29(34)37)32-12-5-13-33(15-14-32)30(38)39-18-26-23-8-3-1-6-21(23)22-7-2-4-9-24(22)26/h1-3,6-8,10-11,16,19,26H,4-5,9,12-15,17-18H2,(H,35,36)
InChIKeyCFVQLKDYWMSDPL-UHFFFAOYSA-N
XLogP4.03
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid (CID 70910025) is 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid is O=C(O)Cn1cnc2ccc(N3CCCN(C(=O)OCC4C5=C(C=CCC5)c5ccccc54)CC3)cc2c1=O.
What is the InChIKey of 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid?
The InChIKey is CFVQLKDYWMSDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c35-28(36)17-34-19-31-27-11-10-20(16-25(27)29(34)37)32-12-5-13-33(15-14-32)30(38)39-18-26-23-8-3-1-6-21(23)22-7-2-4-9-24(22)26/h1-3,6-8,10-11,16,19,26H,4-5,9,12-15,17-18H2,(H,35,36).
What are the key properties of 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid?
2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid has a molecular weight of 526.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2,9-dihydro-1H-fluoren-9-ylmethoxycarbonyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 70910025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).