4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

C30H34FN5O2 — CID 164878662

IUPAC4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
SMILESCc1cc2c(N3CCCNCC3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1cc(O)cc2ccccc12
InChIInChI=1S/C30H34FN5O2/c1-19-15-25-28(27(31)26(19)24-17-22(37)16-20-7-3-4-9-23(20)24)33-30(38-18-21-8-5-12-35(21)2)34-29(25)36-13-6-10-32-11-14-36/h3-4,7,9,15-17,21,32,37H,5-6,8,10-14,18H2,1-2H3/t21-/m0/s1
InChIKeyIRGNYSXDTRSARN-NRFANRHFSA-N
MW515.63 g/mol
LogP4.88
Rot. Bonds5

About 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol

4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 164878662) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
PubChem CID164878662
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
SMILESCc1cc2c(N3CCCNCC3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1cc(O)cc2ccccc12
InChIInChI=1S/C30H34FN5O2/c1-19-15-25-28(27(31)26(19)24-17-22(37)16-20-7-3-4-9-23(20)24)33-30(38-18-21-8-5-12-35(21)2)34-29(25)36-13-6-10-32-11-14-36/h3-4,7,9,15-17,21,32,37H,5-6,8,10-14,18H2,1-2H3/t21-/m0/s1
InChIKeyIRGNYSXDTRSARN-NRFANRHFSA-N
XLogP4.88
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878936
1-[6-ethenyl-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]azepan-4-ol
CID 168942589
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-(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
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
[(1R,5S)-3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 167400081
6-chloro-8-fluoro-7-(3-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylquinazoline
CID 174215282
3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-4-ol
CID 166157538
3-[(1R,5S)-3-[6,8-difluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxopropanenitrile
CID 167400022
3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 162766236
4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157455
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]prop-2-en-1-one
CID 164879123

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 164878662) is 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is Cc1cc2c(N3CCCNCC3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1cc(O)cc2ccccc12.
What is the InChIKey of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is IRGNYSXDTRSARN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-19-15-25-28(27(31)26(19)24-17-22(37)16-20-7-3-4-9-23(20)24)33-30(38-18-21-8-5-12-35(21)2)34-29(25)36-13-6-10-32-11-14-36/h3-4,7,9,15-17,21,32,37H,5-6,8,10-14,18H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol?
4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 515.63 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164878662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).