CID 174006328

C30H31BFN5 — CID 174006328

IUPAC—
SMILES[B]c1cc(-c2ccc3c(N4CC5CC(C4)N5)nc(CCC4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H31BFN5/c1-36-12-4-6-22(36)8-11-27-34-29-25(30(35-27)37-16-20-15-21(17-37)33-20)10-9-24(28(29)32)26-14-19(31)13-18-5-2-3-7-23(18)26/h2-3,5,7,9-10,13-14,20-22,33H,4,6,8,11-12,15-17H2,1H3
InChIKeyWNONYCOMHLCFGM-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.96
Rot. Bonds5

About CID 174006328

CID 174006328 (PubChem CID 174006328) has the molecular formula C30H31BFN5 and a molecular weight of 491.42 g/mol.

Molecular Properties

Compound NameCID 174006328
PubChem CID174006328
Molecular FormulaC30H31BFN5
Molecular Weight491.42 g/mol
Exact Mass491.27
IUPAC Name—
SMILES[B]c1cc(-c2ccc3c(N4CC5CC(C4)N5)nc(CCC4CCCN4C)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H31BFN5/c1-36-12-4-6-22(36)8-11-27-34-29-25(30(35-27)37-16-20-15-21(17-37)33-20)10-9-24(28(29)32)26-14-19(31)13-18-5-2-3-7-23(18)26/h2-3,5,7,9-10,13-14,20-22,33H,4,6,8,11-12,15-17H2,1H3
InChIKeyWNONYCOMHLCFGM-UHFFFAOYSA-N
XLogP3.96
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
CID 162766492
4-[2-[2-(azetidin-1-yl)ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766360
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(1-methylazetidin-2-yl)ethoxy]-7-(3-methylnaphthalen-1-yl)quinazoline
CID 170092625
4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766561
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol
CID 162766489
benzyl (2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167400139
7-(4-chloro-1H-indol-3-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 167400210
7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 162765798
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
CID 162766408
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362407
4-[4-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683507

Frequently Asked Questions

What is the IUPAC name of CID 174006328?
The IUPAC name of CID 174006328 (CID 174006328) is not available.
What is the SMILES notation for CID 174006328?
The canonical SMILES for CID 174006328 is [B]c1cc(-c2ccc3c(N4CC5CC(C4)N5)nc(CCC4CCCN4C)nc3c2F)c2ccccc2c1.
What is the InChIKey of CID 174006328?
The InChIKey is WNONYCOMHLCFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BFN5/c1-36-12-4-6-22(36)8-11-27-34-29-25(30(35-27)37-16-20-15-21(17-37)33-20)10-9-24(28(29)32)26-14-19(31)13-18-5-2-3-7-23(18)26/h2-3,5,7,9-10,13-14,20-22,33H,4,6,8,11-12,15-17H2,1H3.
What are the key properties of CID 174006328?
CID 174006328 has a molecular weight of 491.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174006328 is sourced from PubChem (CID 174006328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).